N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide

C18H13N3O5 — CID 19574015

IUPACN-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide
SMILES[H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C18H13N3O5/c1-10(22)11-2-4-13(5-3-11)20-18(23)15-9-12-8-14(21(24)25)6-7-16(12)26-17(15)19/h2-9,19H,1H3,(H,20,23)/b19-17-
InChIKeySHSSPWPXBUJDRP-ZPHPHTNESA-N
MW351.32 g/mol
LogP3.28
Rot. Bonds4

About N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide

N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide (PubChem CID 19574015) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide
PubChem CID19574015
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC NameN-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide
SMILES[H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C18H13N3O5/c1-10(22)11-2-4-13(5-3-11)20-18(23)15-9-12-8-14(21(24)25)6-7-16(12)26-17(15)19/h2-9,19H,1H3,(H,20,23)/b19-17-
InChIKeySHSSPWPXBUJDRP-ZPHPHTNESA-N
XLogP3.28
TPSA126.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

2-imino-N-(4-methoxyphenyl)-6-nitrochromene-3-carboxamide
CID 19573970
N-(4-acetylphenyl)-6-chloro-2-iminochromene-3-carboxamide
CID 19574019
N-(3-cyanothiophen-2-yl)-2-imino-6-nitrochromene-3-carboxamide
CID 19289075
1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one
CID 19288930
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
2-imino-6-methoxy-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 3245498
2-imino-6-nitrochromene-3-carbothioamide
CID 5365432
ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 17379742
N-(4-acetylphenyl)-7-(diethylamino)-2-iminochromene-3-carboxamide
CID 17373653
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
6-chloro-2-imino-N-(4-sulfamoylphenyl)chromene-3-carboxamide
CID 19289000

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide (CID 19574015) is N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide is [H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide?
The InChIKey is SHSSPWPXBUJDRP-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H13N3O5/c1-10(22)11-2-4-13(5-3-11)20-18(23)15-9-12-8-14(21(24)25)6-7-16(12)26-17(15)19/h2-9,19H,1H3,(H,20,23)/b19-17-.
What are the key properties of N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide?
N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide has a molecular weight of 351.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide is sourced from PubChem (CID 19574015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).