(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate

C15H12ClNO4 — CID 2628635

IUPAC(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-10-6-7-11(8-14(10)17(19)20)15(18)21-9-12-4-2-3-5-13(12)16/h2-8H,9H2,1H3
InChIKeyTZLCKOZUSGXZMA-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.91
Rot. Bonds4

About (2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate

(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate (PubChem CID 2628635) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
PubChem CID2628635
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO4/c1-10-6-7-11(8-14(10)17(19)20)15(18)21-9-12-4-2-3-5-13(12)16/h2-8H,9H2,1H3
InChIKeyTZLCKOZUSGXZMA-UHFFFAOYSA-N
XLogP3.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.91
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'}

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Related Compounds

(2-nitrophenyl)methyl 3,4-dichlorobenzoate
CID 7864693
(2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate
CID 29169259
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
CID 957055
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(2-nitrophenyl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125714
(2,6-dichlorophenyl)methyl 4-amino-3-nitrobenzoate
CID 4651314
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546066
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126184488

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate?
The IUPAC name of (2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate (CID 2628635) is (2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate?
The canonical SMILES for (2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCc2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate?
The InChIKey is TZLCKOZUSGXZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-10-6-7-11(8-14(10)17(19)20)15(18)21-9-12-4-2-3-5-13(12)16/h2-8H,9H2,1H3.
What are the key properties of (2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate?
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate has a molecular weight of 305.72 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 2628635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).