(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate

C15H12ClNO4 — CID 7722284

IUPAC(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
SMILESCc1cccc(COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C15H12ClNO4/c1-10-3-2-4-11(7-10)9-21-15(18)13-6-5-12(17(19)20)8-14(13)16/h2-8H,9H2,1H3
InChIKeyFYIBUZQIFVATHD-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.91
Rot. Bonds4

About (3-methylphenyl)methyl 2-chloro-4-nitrobenzoate

(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate (PubChem CID 7722284) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is (3-methylphenyl)methyl 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
PubChem CID7722284
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
SMILESCc1cccc(COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C15H12ClNO4/c1-10-3-2-4-11(7-10)9-21-15(18)13-6-5-12(17(19)20)8-14(13)16/h2-8H,9H2,1H3
InChIKeyFYIBUZQIFVATHD-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

(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 926002
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 16961571
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199230
(2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 2977425
(3-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523537
(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
CID 17487524
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
2-chloro-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-4-nitrobenzamide
CID 60550178
benzamido 2-chloro-4-nitrobenzoate
CID 59855635

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 2-chloro-4-nitrobenzoate?
The IUPAC name of (3-methylphenyl)methyl 2-chloro-4-nitrobenzoate (CID 7722284) is (3-methylphenyl)methyl 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (3-methylphenyl)methyl 2-chloro-4-nitrobenzoate?
The canonical SMILES for (3-methylphenyl)methyl 2-chloro-4-nitrobenzoate is Cc1cccc(COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of (3-methylphenyl)methyl 2-chloro-4-nitrobenzoate?
The InChIKey is FYIBUZQIFVATHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-10-3-2-4-11(7-10)9-21-15(18)13-6-5-12(17(19)20)8-14(13)16/h2-8H,9H2,1H3.
What are the key properties of (3-methylphenyl)methyl 2-chloro-4-nitrobenzoate?
(3-methylphenyl)methyl 2-chloro-4-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 (3-methylphenyl)methyl 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 7722284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).