[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate

C17H18N2O6 — CID 101076184

IUPAC[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate
SMILESC=C1C2C[C@@]2(C(C)C)C[C@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6/c1-9(2)17-7-14(17)10(3)15(8-17)25-16(20)11-4-12(18(21)22)6-13(5-11)19(23)24/h4-6,9,14-15H,3,7-8H2,1-2H3/t14?,15-,17+/m1/s1
InChIKeySJGMYBWAGMSQRE-LBVBGPOBSA-N
MW346.34 g/mol
LogP3.65
Rot. Bonds5

About [(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate

[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate (PubChem CID 101076184) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is [(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate
PubChem CID101076184
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate
SMILESC=C1C2C[C@@]2(C(C)C)C[C@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6/c1-9(2)17-7-14(17)10(3)15(8-17)25-16(20)11-4-12(18(21)22)6-13(5-11)19(23)24/h4-6,9,14-15H,3,7-8H2,1-2H3/t14?,15-,17+/m1/s1
InChIKeySJGMYBWAGMSQRE-LBVBGPOBSA-N
XLogP3.65
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
CID 4259349
[(3R,4R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 3,5-dinitrobenzoate
CID 45033559
(1S,3R,4R,5R)-3-(3,5-dinitrobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158041
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate
CID 163526605
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
(3,5,5-trimethyl-8-methylidene-1,2,4,6,7,8a-hexahydroazulen-6-yl) 3,5-dinitrobenzoate
CID 3125189
[(1S,6R,11R)-11-tricyclo[4.4.3.01,6]trideca-2,4,12-trienyl] 3,5-dinitrobenzoate
CID 98558464
[(3S,4R,4aR,8aR)-4-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] 3,5-dinitrobenzoate
CID 102317727
3-heptacyclo[7.6.0.02,7.03,14.05,12.06,10.011,15]pentadecanyl 3,5-dinitrobenzoate
CID 15350738
(3,5-dinitrophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98446036
[(1S,5Z,8S)-1-methyl-4-oxo-1,2,7,8-tetrahydro-3-benzoxecin-8-yl] 3,5-dinitrobenzoate
CID 139039074

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate (CID 101076184) is [(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate is C=C1C2C[C@@]2(C(C)C)C[C@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate?
The InChIKey is SJGMYBWAGMSQRE-LBVBGPOBSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-9(2)17-7-14(17)10(3)15(8-17)25-16(20)11-4-12(18(21)22)6-13(5-11)19(23)24/h4-6,9,14-15H,3,7-8H2,1-2H3/t14?,15-,17+/m1/s1.
What are the key properties of [(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate?
[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate has a molecular weight of 346.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 101076184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).