N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide

C17H18N2O5 — CID 22299683

IUPACN-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide
SMILESO=C(NCC1CCCCC1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C17H18N2O5/c20-16(18-10-11-4-2-1-3-5-11)14-9-12-8-13(19(22)23)6-7-15(12)24-17(14)21/h6-9,11H,1-5,10H2,(H,18,20)
InChIKeyHIZJGLNYSVSSGC-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.01
Rot. Bonds4

About N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide

N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 22299683) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide
PubChem CID22299683
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC NameN-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide
SMILESO=C(NCC1CCCCC1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C17H18N2O5/c20-16(18-10-11-4-2-1-3-5-11)14-9-12-8-13(19(22)23)6-7-15(12)24-17(14)21/h6-9,11H,1-5,10H2,(H,18,20)
InChIKeyHIZJGLNYSVSSGC-UHFFFAOYSA-N
XLogP3.01
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

6-nitro-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 714835
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide
CID 1259055
N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide
CID 172904148
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
N-(3-hydroxyphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 792576
N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 1111848
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide (CID 22299683) is N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide is O=C(NCC1CCCCC1)c1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is HIZJGLNYSVSSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c20-16(18-10-11-4-2-1-3-5-11)14-9-12-8-13(19(22)23)6-7-15(12)24-17(14)21/h6-9,11H,1-5,10H2,(H,18,20).
What are the key properties of N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide?
N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 330.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 22299683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).