(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate

C15H12ClNO4 — CID 802677

IUPAC(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
SMILESCc1cc(OC(=O)c2ccccc2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C15H12ClNO4/c1-9-7-11(8-10(2)14(9)16)21-15(18)12-5-3-4-6-13(12)17(19)20/h3-8H,1-2H3
InChIKeyJEHZZNPDCQXQIX-UHFFFAOYSA-N
MW305.72 g/mol
LogP4.08
Rot. Bonds3

About (4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate

(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate (PubChem CID 802677) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
PubChem CID802677
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
SMILESCc1cc(OC(=O)c2ccccc2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C15H12ClNO4/c1-9-7-11(8-10(2)14(9)16)21-15(18)12-5-3-4-6-13(12)17(19)20/h3-8H,1-2H3
InChIKeyJEHZZNPDCQXQIX-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

(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
CID 2211561
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-(2-nitrophenoxy)acetohydrazide
CID 4931158
[2-methyl-4-(3-methylphenyl)phenyl] 2-nitrobenzoate
CID 787330
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561
(5-methyl-2-propan-2-ylphenyl) 2-nitrobenzoate
CID 787315
(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate
CID 2707375

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate (CID 802677) is (4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate is Cc1cc(OC(=O)c2ccccc2[N+](=O)[O-])cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate?
The InChIKey is JEHZZNPDCQXQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-9-7-11(8-10(2)14(9)16)21-15(18)12-5-3-4-6-13(12)17(19)20/h3-8H,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate?
(4-chloro-3,5-dimethylphenyl) 2-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-3,5-dimethylphenyl) 2-nitrobenzoate is sourced from PubChem (CID 802677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).