bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane

C53H92BrClN2O16 — CID 157092196

IUPACbicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane
SMILESC.C.C.COC(=O)C12CCCC(C(=O)OC)(CC1)C2.COC(=O)C1CCCC(C(=O)OC)C1.ClCCBr.NC12CCCC(N)(CC1)C2.O=C(O)C12CCCC(C(=O)O)(CC1)C2.O=C(O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C12H18O4.C10H14O4.C10H16O4.C8H16N2.C8H12O4.C2H4BrCl.3CH4/c1-15-9(13)11-4-3-5-12(8-11,7-6-11)10(14)16-2;11-7(12)9-2-1-3-10(6-9,5-4-9)8(13)14;1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;9-7-2-1-3-8(10,6-7)5-4-7;9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4;;;/h3-8H2,1-2H3;1-6H2,(H,11,12)(H,13,14);7-8H,3-6H2,1-2H3;1-6,9-10H2;5-6H,1-4H2,(H,9,10)(H,11,12);1-2H2;3*1H4
InChIKeyAEUFXRXRLTVWDP-UHFFFAOYSA-N
MW1128.67 g/mol
LogP9.55
Rot. Bonds9

About bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane

bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane (PubChem CID 157092196) has the molecular formula C53H92BrClN2O16 and a molecular weight of 1128.67 g/mol. Its IUPAC name is bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane.

Molecular Properties

Compound Namebicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane
PubChem CID157092196
Molecular FormulaC53H92BrClN2O16
Molecular Weight1128.67 g/mol
Exact Mass1126.53
IUPAC Namebicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane
SMILESC.C.C.COC(=O)C12CCCC(C(=O)OC)(CC1)C2.COC(=O)C1CCCC(C(=O)OC)C1.ClCCBr.NC12CCCC(N)(CC1)C2.O=C(O)C12CCCC(C(=O)O)(CC1)C2.O=C(O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C12H18O4.C10H14O4.C10H16O4.C8H16N2.C8H12O4.C2H4BrCl.3CH4/c1-15-9(13)11-4-3-5-12(8-11,7-6-11)10(14)16-2;11-7(12)9-2-1-3-10(6-9,5-4-9)8(13)14;1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;9-7-2-1-3-8(10,6-7)5-4-7;9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4;;;/h3-8H2,1-2H3;1-6H2,(H,11,12)(H,13,14);7-8H,3-6H2,1-2H3;1-6,9-10H2;5-6H,1-4H2,(H,9,10)(H,11,12);1-2H2;3*1H4
InChIKeyAEUFXRXRLTVWDP-UHFFFAOYSA-N
XLogP9.55
TPSA306.44 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001128.67
LogP ≤ 59.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane?
The IUPAC name of bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane (CID 157092196) is bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane.
What is the SMILES notation for bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane?
The canonical SMILES for bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane is C.C.C.COC(=O)C12CCCC(C(=O)OC)(CC1)C2.COC(=O)C1CCCC(C(=O)OC)C1.ClCCBr.NC12CCCC(N)(CC1)C2.O=C(O)C12CCCC(C(=O)O)(CC1)C2.O=C(O)C1CCCC(C(=O)O)C1.
What is the InChIKey of bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane?
The InChIKey is AEUFXRXRLTVWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C10H14O4.C10H16O4.C8H16N2.C8H12O4.C2H4BrCl.3CH4/c1-15-9(13)11-4-3-5-12(8-11,7-6-11)10(14)16-2;11-7(12)9-2-1-3-10(6-9,5-4-9)8(13)14;1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;9-7-2-1-3-8(10,6-7)5-4-7;9-7(10)5-2-1-3-6(4-5)8(11)12;3-1-2-4;;;/h3-8H2,1-2H3;1-6H2,(H,11,12)(H,13,14);7-8H,3-6H2,1-2H3;1-6,9-10H2;5-6H,1-4H2,(H,9,10)(H,11,12);1-2H2;3*1H4.
What are the key properties of bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane?
bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane has a molecular weight of 1128.67 g/mol, XLogP of 9.55, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.2.1]octane-1,5-diamine;bicyclo[3.2.1]octane-1,5-dicarboxylic acid;1-bromo-2-chloroethane;cyclohexane-1,3-dicarboxylic acid;dimethyl bicyclo[3.2.1]octane-1,5-dicarboxylate;dimethyl cyclohexane-1,3-dicarboxylate;methane is sourced from PubChem (CID 157092196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).