(2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate

C15H12ClNO5 — CID 2977425

IUPAC(2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2Cl)c1O
InChIInChI=1S/C15H12ClNO5/c1-9-3-2-4-12(14(9)18)15(19)22-8-10-5-6-11(17(20)21)7-13(10)16/h2-7,18H,8H2,1H3
InChIKeyQDMGGJMAACUHSB-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.62
Rot. Bonds4

About (2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate

(2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate (PubChem CID 2977425) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate
PubChem CID2977425
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name(2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2Cl)c1O
InChIInChI=1S/C15H12ClNO5/c1-9-3-2-4-12(14(9)18)15(19)22-8-10-5-6-11(17(20)21)7-13(10)16/h2-7,18H,8H2,1H3
InChIKeyQDMGGJMAACUHSB-UHFFFAOYSA-N
XLogP3.62
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.62
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 (2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate 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-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 2578182
(2-chloro-4-nitrophenyl)methyl 2-iodobenzoate
CID 2977171
(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
CID 2976868
(2,6-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 925965
(2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate
CID 2978048
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
(3-chlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840599
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
(1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 896244
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
(4-methylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840399
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate?
The IUPAC name of (2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate (CID 2977425) is (2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for (2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate?
The canonical SMILES for (2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2Cl)c1O.
What is the InChIKey of (2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate?
The InChIKey is QDMGGJMAACUHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-9-3-2-4-12(14(9)18)15(19)22-8-10-5-6-11(17(20)21)7-13(10)16/h2-7,18H,8H2,1H3.
What are the key properties of (2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate?
(2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate has a molecular weight of 321.72 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2977425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).