6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide

C18H14N2O5 — CID 1253507

IUPAC6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide
SMILESCNC(=O)c1cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2oc1=O
InChIInChI=1S/C18H14N2O5/c1-19-17(21)14-10-13-8-12(7-11-5-3-2-4-6-11)9-15(20(23)24)16(13)25-18(14)22/h2-6,8-10H,7H2,1H3,(H,19,21)
InChIKeyRVTAEWMXAPVXCX-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.65
Rot. Bonds4

About 6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide

6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide (PubChem CID 1253507) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide
PubChem CID1253507
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide
SMILESCNC(=O)c1cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2oc1=O
InChIInChI=1S/C18H14N2O5/c1-19-17(21)14-10-13-8-12(7-11-5-3-2-4-6-11)9-15(20(23)24)16(13)25-18(14)22/h2-6,8-10H,7H2,1H3,(H,19,21)
InChIKeyRVTAEWMXAPVXCX-UHFFFAOYSA-N
XLogP2.65
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.65
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-bromo-8-nitro-2-oxochromene-3-carboxylic acid
CID 21236027
2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid
CID 87239017
ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
CID 118281899
6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide
CID 21240116
N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 2888714
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
8-ethoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 4523886
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
8-methoxy-6-nitro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
CID 2146237
2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide
CID 10641372
N-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzamide
CID 145124384

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of 6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide (CID 1253507) is 6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide is CNC(=O)c1cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2oc1=O.
What is the InChIKey of 6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide?
The InChIKey is RVTAEWMXAPVXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-19-17(21)14-10-13-8-12(7-11-5-3-2-4-6-11)9-15(20(23)24)16(13)25-18(14)22/h2-6,8-10H,7H2,1H3,(H,19,21).
What are the key properties of 6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide?
6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide has a molecular weight of 338.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1253507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).