N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide

C19H15N3O5 — CID 4053248

IUPACN-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide
SMILESCC(=O)NC(=O)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\c1cccc(C)c1
InChIInChI=1S/C19H15N3O5/c1-11-4-3-5-14(8-11)21-19-16(18(24)20-12(2)23)10-13-9-15(22(25)26)6-7-17(13)27-19/h3-10H,1-2H3,(H,20,23,24)/b21-19-
InChIKeyRSUPHIJQAQQFNH-VZCXRCSSSA-N
MW365.35 g/mol
LogP3.16
Rot. Bonds3

About N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide

N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide (PubChem CID 4053248) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide.

Molecular Properties

Compound NameN-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide
PubChem CID4053248
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC NameN-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide
SMILESCC(=O)NC(=O)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\c1cccc(C)c1
InChIInChI=1S/C19H15N3O5/c1-11-4-3-5-14(8-11)21-19-16(18(24)20-12(2)23)10-13-9-15(22(25)26)6-7-17(13)27-19/h3-10H,1-2H3,(H,20,23,24)/b21-19-
InChIKeyRSUPHIJQAQQFNH-VZCXRCSSSA-N
XLogP3.16
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-acetyl-2-(3-nitrophenyl)iminochromene-3-carboxamide
CID 3551881
N-acetyl-2-(4-methoxyphenyl)imino-6-nitrochromene-3-carboxamide
CID 3635457
2-(3-methylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 4050937
2-(2-methoxyphenyl)imino-N-(3-methylphenyl)-6-nitrochromene-3-carboxamide
CID 4673012
6-nitro-2-[3-(trifluoromethyl)phenyl]iminochromene-3-carboxamide
CID 1020866
2-(3,4-dimethylphenyl)imino-6-nitro-N-(1,3-thiazol-2-yl)chromene-3-carboxamide
CID 4051011
6-bromo-2-(3-methylphenyl)iminochromene-3-carboxamide
CID 4012007
2-(3-methylphenyl)imino-N-pyridin-2-ylchromene-3-carboxamide
CID 51367703
N-(4-methoxyphenyl)-2-(2-methoxyphenyl)imino-6-nitrochromene-3-carboxamide
CID 3954525
N-acetyl-2-(4-acetylphenyl)imino-6-methoxychromene-3-carboxamide
CID 1020902
6-bromo-2-(3-methylphenyl)imino-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 51366891
1-[6-chloro-2-(4-nitrophenyl)iminochromen-3-yl]ethanethione
CID 89402656

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide?
The IUPAC name of N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide (CID 4053248) is N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide.
What is the SMILES notation for N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide?
The canonical SMILES for N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide is CC(=O)NC(=O)c1cc2cc([N+](=O)[O-])ccc2o/c1=N\c1cccc(C)c1.
What is the InChIKey of N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide?
The InChIKey is RSUPHIJQAQQFNH-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-11-4-3-5-14(8-11)21-19-16(18(24)20-12(2)23)10-13-9-15(22(25)26)6-7-17(13)27-19/h3-10H,1-2H3,(H,20,23,24)/b21-19-.
What are the key properties of N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide?
N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide has a molecular weight of 365.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-(3-methylphenyl)imino-6-nitrochromene-3-carboxamide is sourced from PubChem (CID 4053248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).