methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate

C15H12ClNO4 — CID 102257391

IUPACmethyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1-c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClNO4/c1-9-5-10(7-12(6-9)17(19)20)13-4-3-11(16)8-14(13)15(18)21-2/h3-8H,1-2H3
InChIKeyMQGJPIWEPRRLJF-UHFFFAOYSA-N
MW305.72 g/mol
LogP4.01
Rot. Bonds3

About methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate

methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate (PubChem CID 102257391) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate
PubChem CID102257391
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Namemethyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1-c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClNO4/c1-9-5-10(7-12(6-9)17(19)20)13-4-3-11(16)8-14(13)15(18)21-2/h3-8H,1-2H3
InChIKeyMQGJPIWEPRRLJF-UHFFFAOYSA-N
XLogP4.01
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate 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

methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
CID 28587997
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
CID 115512405
methyl 5-nitro-2-pyridin-3-ylbenzoate
CID 46317465
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate
CID 69420575

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate?
The IUPAC name of methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate (CID 102257391) is methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate?
The canonical SMILES for methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate is COC(=O)c1cc(Cl)ccc1-c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate?
The InChIKey is MQGJPIWEPRRLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-9-5-10(7-12(6-9)17(19)20)13-4-3-11(16)8-14(13)15(18)21-2/h3-8H,1-2H3.
What are the key properties of methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate?
methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate has a molecular weight of 305.72 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate is sourced from PubChem (CID 102257391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).