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

C15H12ClNO4 — CID 19172641

IUPAC(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClNO4/c1-9-3-4-11(8-13(9)17(19)20)15(18)21-14-6-5-12(16)7-10(14)2/h3-8H,1-2H3
InChIKeyBHLXGDBUXBVTTQ-UHFFFAOYSA-N
MW305.72 g/mol
LogP4.08
Rot. Bonds3

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

(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate (PubChem CID 19172641) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
PubChem CID19172641
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
SMILESCc1cc(Cl)ccc1OC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClNO4/c1-9-3-4-11(8-13(9)17(19)20)15(18)21-14-6-5-12(16)7-10(14)2/h3-8H,1-2H3
InChIKeyBHLXGDBUXBVTTQ-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate
CID 4249420
(2-fluorophenyl) 4-methyl-3-nitrobenzoate
CID 47098084
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate
CID 3092073
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19292107
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate
CID 8910540
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate
CID 16960514
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629700
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate?
The IUPAC name of (4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate (CID 19172641) is (4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate is Cc1cc(Cl)ccc1OC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate?
The InChIKey is BHLXGDBUXBVTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-9-3-4-11(8-13(9)17(19)20)15(18)21-14-6-5-12(16)7-10(14)2/h3-8H,1-2H3.
What are the key properties of (4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate?
(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate has a molecular weight of 305.72 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 19172641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).