N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide

C18H14N2O5 — CID 712627

IUPACN-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)c(C)c1
InChIInChI=1S/C18H14N2O5/c1-10-3-5-15(11(2)7-10)19-17(21)14-9-12-8-13(20(23)24)4-6-16(12)25-18(14)22/h3-9H,1-2H3,(H,19,21)
InChIKeyGZVYQMVYSDJXSL-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.57
Rot. Bonds3

About N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide

N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 712627) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
PubChem CID712627
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC NameN-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)c(C)c1
InChIInChI=1S/C18H14N2O5/c1-10-3-5-15(11(2)7-10)19-17(21)14-9-12-8-13(20(23)24)4-6-16(12)25-18(14)22/h3-9H,1-2H3,(H,19,21)
InChIKeyGZVYQMVYSDJXSL-UHFFFAOYSA-N
XLogP3.57
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.57
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

methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 21205557
2-methoxy-5-nitro-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 15994043
N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide
CID 2225550
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 4558151
N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 1111848
N-(3-hydroxyphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 792576
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
2-bromo-5-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 81110110

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide (CID 712627) is N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide is Cc1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is GZVYQMVYSDJXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-10-3-5-15(11(2)7-10)19-17(21)14-9-12-8-13(20(23)24)4-6-16(12)25-18(14)22/h3-9H,1-2H3,(H,19,21).
What are the key properties of N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide?
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 338.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 712627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).