6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide

C17H10F3N3O4 — CID 1020866

IUPAC6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
SMILESNC(=O)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F3N3O4/c18-17(19,20)10-2-1-3-11(8-10)22-16-13(15(21)24)7-9-6-12(23(25)26)4-5-14(9)27-16/h1-8H,(H2,21,24)/b22-16-
InChIKeyYZOPUVLWBWAGJA-JWGURIENSA-N
MW377.28 g/mol
LogP3.69
Rot. Bonds3

About 6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide

6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide (PubChem CID 1020866) has the molecular formula C17H10F3N3O4 and a molecular weight of 377.28 g/mol. Its IUPAC name is 6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide.

Molecular Properties

Compound Name6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
PubChem CID1020866
Molecular FormulaC17H10F3N3O4
Molecular Weight377.28 g/mol
Exact Mass377.06
IUPAC Name6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
SMILESNC(=O)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H10F3N3O4/c18-17(19,20)10-2-1-3-11(8-10)22-16-13(15(21)24)7-9-6-12(23(25)26)4-5-14(9)27-16/h1-8H,(H2,21,24)/b22-16-
InChIKeyYZOPUVLWBWAGJA-JWGURIENSA-N
XLogP3.69
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(trifluoromethyl)phenyl]iminobenzo[f]chromene-2-carboxamide
CID 997821
N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide
CID 4053248
1-[2-[4-(dimethylamino)phenyl]imino-6-(trifluoromethyl)chromen-3-yl]ethanone;1-[2-(4-hydroxyphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;methane;1-[2-(4-methylsulfonylphenyl)imino-6-(trifluoromethyl)chromen-3-yl]ethanone;2-(4-nitrophenyl)imino-6-(trifluoromethyl)chromene-3-carboxamide
CID 159944154
6-bromo-2-(3-methylphenyl)iminochromene-3-carboxamide
CID 4012007
6-methoxy-2-(3-methoxyphenyl)iminochromene-3-carboxamide
CID 4555471
2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 4050937
6-bromo-2-phenyliminochromene-3-carboxamide
CID 747316
2-(3-acetylphenyl)imino-6-methoxychromene-3-carboxamide
CID 4987314
N-acetyl-2-(3-nitrophenyl)iminochromene-3-carboxamide
CID 3551881
2-[(3-nitrobenzoyl)hydrazinylidene]chromene-3-carboxamide
CID 3876523
1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione
CID 89402656
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The IUPAC name of 6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide (CID 1020866) is 6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide.
What is the SMILES notation for 6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The canonical SMILES for 6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide is NC(=O)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
The InChIKey is YZOPUVLWBWAGJA-JWGURIENSA-N. The full InChI is InChI=1S/C17H10F3N3O4/c18-17(19,20)10-2-1-3-11(8-10)22-16-13(15(21)24)7-9-6-12(23(25)26)4-5-14(9)27-16/h1-8H,(H2,21,24)/b22-16-.
What are the key properties of 6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide?
6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide has a molecular weight of 377.28 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide is sourced from PubChem (CID 1020866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).