4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid

C16H8ClNO6 — CID 5124140

IUPAC4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid
SMILESO=C(O)c1oc(=O)c2ccccc2c1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H8ClNO6/c17-11-6-5-8(7-12(11)18(22)23)13-9-3-1-2-4-10(9)16(21)24-14(13)15(19)20/h1-7H,(H,19,20)
InChIKeyIMUAHFKUWHTEEB-UHFFFAOYSA-N
MW345.69 g/mol
LogP3.72
Rot. Bonds3

About 4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid

4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid (PubChem CID 5124140) has the molecular formula C16H8ClNO6 and a molecular weight of 345.69 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid
PubChem CID5124140
Molecular FormulaC16H8ClNO6
Molecular Weight345.69 g/mol
Exact Mass345.00
IUPAC Name4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid
SMILESO=C(O)c1oc(=O)c2ccccc2c1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H8ClNO6/c17-11-6-5-8(7-12(11)18(22)23)13-9-3-1-2-4-10(9)16(21)24-14(13)15(19)20/h1-7H,(H,19,20)
InChIKeyIMUAHFKUWHTEEB-UHFFFAOYSA-N
XLogP3.72
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.69
LogP ≤ 53.72
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'}

Analyze 4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Chloro-3-nitrobenzoyl)benzoic acid
CID 66562
(2-Oxooxolan-3-yl) 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4142008
Methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 14994660
2-Oxo-2-phenylethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2100774
2-(4-Chlorophenyl)-2-oxoethyl 3-nitrobenzoate
CID 834530
3-(4-Chloro-3-nitrophenyl)-3-fluoro-2-benzofuran-1(3h)-one
CID 59593483
Methyl 2-(4-chloro-3-nitrobenzoyloxy)propanoate
CID 3917558
2-Oxo-2-phenylethyl 4-chloro-3-nitrobenzoate
CID 691359
2-(4-Chlorophenyl)-2-oxoethyl 4-chloro-3-nitrobenzoate
CID 1376700
[2-(4-Fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
[2-(2-Fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471431
[2-(3-Fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 8666782

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid (CID 5124140) is 4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid is O=C(O)c1oc(=O)c2ccccc2c1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid?
The InChIKey is IMUAHFKUWHTEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClNO6/c17-11-6-5-8(7-12(11)18(22)23)13-9-3-1-2-4-10(9)16(21)24-14(13)15(19)20/h1-7H,(H,19,20).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid?
4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid has a molecular weight of 345.69 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-1-oxoisochromene-3-carboxylic acid is sourced from PubChem (CID 5124140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).