methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate

C17H20N2O6 — CID 142715407

IUPACmethyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCC(=O)c2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C17H20N2O6/c1-25-16(22)17(9-3-2-4-10-17)15(21)18-11-14(20)12-5-7-13(8-6-12)19(23)24/h5-8H,2-4,9-11H2,1H3,(H,18,21)
InChIKeyNFYXXPNZPGXESH-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.02
Rot. Bonds6

About methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate

methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 142715407) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID142715407
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Namemethyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NCC(=O)c2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C17H20N2O6/c1-25-16(22)17(9-3-2-4-10-17)15(21)18-11-14(20)12-5-7-13(8-6-12)19(23)24/h5-8H,2-4,9-11H2,1H3,(H,18,21)
InChIKeyNFYXXPNZPGXESH-UHFFFAOYSA-N
XLogP2.02
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

methyl 3-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]adamantane-1-carboxylate
CID 66610191
[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
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N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide
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methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
dimethyl (4Z)-3-ethenyl-4-[1-(4-nitrophenyl)ethylidene]cyclopentane-1,1-dicarboxylate
CID 102214144
N-(2-methoxyethyl)-1-(4-nitrophenyl)cyclopropane-1-carboxamide
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methyl 4-[(4-nitrophenyl)methoxy]benzoate
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methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate (CID 142715407) is methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1(C(=O)NCC(=O)c2ccc([N+](=O)[O-])cc2)CCCCC1.
What is the InChIKey of methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is NFYXXPNZPGXESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-25-16(22)17(9-3-2-4-10-17)15(21)18-11-14(20)12-5-7-13(8-6-12)19(23)24/h5-8H,2-4,9-11H2,1H3,(H,18,21).
What are the key properties of methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate?
methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142715407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).