N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide

C17H11N3O8 — CID 21205557

IUPACN-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2oc(=O)c(C(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2c1
InChIInChI=1S/C17H11N3O8/c1-27-11-3-5-15-9(6-11)7-12(17(22)28-15)16(21)18-13-4-2-10(19(23)24)8-14(13)20(25)26/h2-8H,1H3,(H,18,21)
InChIKeyAHTFBFAKJWGPAE-UHFFFAOYSA-N
MW385.29 g/mol
LogP2.87
Rot. Bonds5

About N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide

N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide (PubChem CID 21205557) has the molecular formula C17H11N3O8 and a molecular weight of 385.29 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
PubChem CID21205557
Molecular FormulaC17H11N3O8
Molecular Weight385.29 g/mol
Exact Mass385.05
IUPAC NameN-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1ccc2oc(=O)c(C(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2c1
InChIInChI=1S/C17H11N3O8/c1-27-11-3-5-15-9(6-11)7-12(17(22)28-15)16(21)18-13-4-2-10(19(23)24)8-14(13)20(25)26/h2-8H,1H3,(H,18,21)
InChIKeyAHTFBFAKJWGPAE-UHFFFAOYSA-N
XLogP2.87
TPSA154.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide
CID 3131118
4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
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
2-methoxy-5-nitro-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 15994043
N-(2,5-dichlorophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 1337843
6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide
CID 21240116
6-methoxy-2-oxo-N-(2-propan-2-ylphenyl)chromene-3-carboxamide
CID 19207085
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
2-imino-N-(4-methoxyphenyl)-6-nitrochromene-3-carboxamide
CID 19573970
3-methoxy-N-(4-methoxy-2-nitrophenyl)naphthalene-2-carboxamide
CID 3539530

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide (CID 21205557) is N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide is COc1ccc2oc(=O)c(C(=O)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2c1.
What is the InChIKey of N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is AHTFBFAKJWGPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O8/c1-27-11-3-5-15-9(6-11)7-12(17(22)28-15)16(21)18-13-4-2-10(19(23)24)8-14(13)20(25)26/h2-8H,1H3,(H,18,21).
What are the key properties of N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide?
N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 385.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 21205557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).