ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate

C21H23N3O5 — CID 46696411

IUPACethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)n2cccc/c2=N\C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c1-2-29-21(26)16-12-15(13-18(14-16)24(27)28)20(25)23-11-7-6-10-19(23)22-17-8-4-3-5-9-17/h6-7,10-14,17H,2-5,8-9H2,1H3/b22-19+
InChIKeyHLDBDZRDQRTCDD-ZBJSNUHESA-N
MW397.43 g/mol
LogP3.49
Rot. Bonds5

About ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate

ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate (PubChem CID 46696411) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate
PubChem CID46696411
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)n2cccc/c2=N\C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c1-2-29-21(26)16-12-15(13-18(14-16)24(27)28)20(25)23-11-7-6-10-19(23)22-17-8-4-3-5-9-17/h6-7,10-14,17H,2-5,8-9H2,1H3/b22-19+
InChIKeyHLDBDZRDQRTCDD-ZBJSNUHESA-N
XLogP3.49
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-cyclohexylimino-1-pyridinyl)-(3-methylsulfonyl-5-nitrophenyl)methanone
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ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
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ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
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ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate
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ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 34864834
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
CID 46798638
ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 46528322

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate?
The IUPAC name of ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate (CID 46696411) is ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)n2cccc/c2=N\C2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate?
The InChIKey is HLDBDZRDQRTCDD-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H23N3O5/c1-2-29-21(26)16-12-15(13-18(14-16)24(27)28)20(25)23-11-7-6-10-19(23)22-17-8-4-3-5-9-17/h6-7,10-14,17H,2-5,8-9H2,1H3/b22-19+.
What are the key properties of ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate?
ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate is sourced from PubChem (CID 46696411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).