6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide

C18H15ClN2O5 — CID 4904536

IUPAC6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C1(C)Cc2cc(Cl)ccc2C(=O)O1
InChIInChI=1S/C18H15ClN2O5/c1-10-7-13(21(24)25)4-6-15(10)20-17(23)18(2)9-11-8-12(19)3-5-14(11)16(22)26-18/h3-8H,9H2,1-2H3,(H,20,23)
InChIKeyCFXVYSVIBWCTFU-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.67
Rot. Bonds3

About 6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide

6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 4904536) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is 6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
PubChem CID4904536
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C1(C)Cc2cc(Cl)ccc2C(=O)O1
InChIInChI=1S/C18H15ClN2O5/c1-10-7-13(21(24)25)4-6-15(10)20-17(23)18(2)9-11-8-12(19)3-5-14(11)16(22)26-18/h3-8H,9H2,1-2H3,(H,20,23)
InChIKeyCFXVYSVIBWCTFU-UHFFFAOYSA-N
XLogP3.67
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.67
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'}

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Related Compounds

6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4908313
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(2-methyl-4-nitrophenyl)cyclohexane-1-carboxamide
CID 5203706
1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096808
(3R)-7-chloro-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 42107462
3-(3-chlorophenyl)-N-(2-methyl-4-nitrophenyl)propanamide
CID 19237296
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
CID 7082956
N-(4-chloro-2-methylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16963040
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3606072
dimethyl 2-[[(3S)-7-chloro-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 42107471

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of 6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide (CID 4904536) is 6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for 6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C1(C)Cc2cc(Cl)ccc2C(=O)O1.
What is the InChIKey of 6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is CFXVYSVIBWCTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-10-7-13(21(24)25)4-6-15(10)20-17(23)18(2)9-11-8-12(19)3-5-14(11)16(22)26-18/h3-8H,9H2,1-2H3,(H,20,23).
What are the key properties of 6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide?
6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 374.78 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-N-(2-methyl-4-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4904536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).