3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide

C18H14N2O5 — CID 4558151

IUPAC3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1C
InChIInChI=1S/C18H14N2O5/c1-10-3-4-12(7-11(10)2)17(21)19-15-9-13-8-14(20(23)24)5-6-16(13)25-18(15)22/h3-9H,1-2H3,(H,19,21)
InChIKeyJFMLOXULFNVTIX-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.57
Rot. Bonds3

About 3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide

3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide (PubChem CID 4558151) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide
PubChem CID4558151
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1C
InChIInChI=1S/C18H14N2O5/c1-10-3-4-12(7-11(10)2)17(21)19-15-9-13-8-14(20(23)24)5-6-16(13)25-18(15)22/h3-9H,1-2H3,(H,19,21)
InChIKeyJFMLOXULFNVTIX-UHFFFAOYSA-N
XLogP3.57
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907
4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 2797850
2-methoxy-5-nitro-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 15994043
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
N-(2-chloro-5-nitrophenyl)-3,4-dimethylbenzamide
CID 867680
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
3,4-dimethyl-N-(3-oxobenzo[f]chromen-2-yl)benzamide
CID 4558442
4-nitro-N-(3-oxobenzo[f]chromen-2-yl)benzamide
CID 15999780
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
N-(2-chloro-4-nitrophenyl)-4-methyl-3-nitrobenzamide
CID 5099855
N-(2-chloro-4-nitrophenyl)-3-methyl-4-nitrobenzamide
CID 4985989
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide?
The IUPAC name of 3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide (CID 4558151) is 3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide.
What is the SMILES notation for 3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide?
The canonical SMILES for 3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide is Cc1ccc(C(=O)Nc2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1C.
What is the InChIKey of 3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide?
The InChIKey is JFMLOXULFNVTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-10-3-4-12(7-11(10)2)17(21)19-15-9-13-8-14(20(23)24)5-6-16(13)25-18(15)22/h3-9H,1-2H3,(H,19,21).
What are the key properties of 3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide?
3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide has a molecular weight of 338.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 4558151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).