6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide

C19H17N3O5 — CID 9317061

IUPAC6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)NCCNc3ccc([N+](=O)[O-])cc3)cc(=O)c2c1
InChIInChI=1S/C19H17N3O5/c1-12-2-7-17-15(10-12)16(23)11-18(27-17)19(24)21-9-8-20-13-3-5-14(6-4-13)22(25)26/h2-7,10-11,20H,8-9H2,1H3,(H,21,24)
InChIKeyCTFBHAKFWKPDID-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.85
Rot. Bonds6

About 6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide

6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide (PubChem CID 9317061) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide
PubChem CID9317061
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)NCCNc3ccc([N+](=O)[O-])cc3)cc(=O)c2c1
InChIInChI=1S/C19H17N3O5/c1-12-2-7-17-15(10-12)16(23)11-18(27-17)19(24)21-9-8-20-13-3-5-14(6-4-13)22(25)26/h2-7,10-11,20H,8-9H2,1H3,(H,21,24)
InChIKeyCTFBHAKFWKPDID-UHFFFAOYSA-N
XLogP2.85
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
CID 26445857
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
N-(cyclohexylmethyl)-6-methyl-4-oxochromene-2-carboxamide
CID 139328086
N-(2,5-dimethylphenyl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605544
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 51222088
4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide
CID 9308941
2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308837
4-(acetamidomethyl)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 46415597
2-amino-3-methoxy-N-[2-(4-nitroanilino)ethyl]propanamide
CID 120983952
2-(2-methylphenyl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308940

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of 6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide (CID 9317061) is 6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide is Cc1ccc2oc(C(=O)NCCNc3ccc([N+](=O)[O-])cc3)cc(=O)c2c1.
What is the InChIKey of 6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide?
The InChIKey is CTFBHAKFWKPDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-12-2-7-17-15(10-12)16(23)11-18(27-17)19(24)21-9-8-20-13-3-5-14(6-4-13)22(25)26/h2-7,10-11,20H,8-9H2,1H3,(H,21,24).
What are the key properties of 6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide?
6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide has a molecular weight of 367.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[2-(4-nitroanilino)ethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 9317061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).