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

C15H12ClNO4 — CID 917997

IUPAC(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
SMILESCc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc(C)c1Cl
InChIInChI=1S/C15H12ClNO4/c1-9-7-13(8-10(2)14(9)16)21-15(18)11-3-5-12(6-4-11)17(19)20/h3-8H,1-2H3
InChIKeyGSAYOHAFXICHJB-UHFFFAOYSA-N
MW305.72 g/mol
LogP4.08
Rot. Bonds3

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

(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate (PubChem CID 917997) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
PubChem CID917997
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
SMILESCc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc(C)c1Cl
InChIInChI=1S/C15H12ClNO4/c1-9-7-13(8-10(2)14(9)16)21-15(18)11-3-5-12(6-4-11)17(19)20/h3-8H,1-2H3
InChIKeyGSAYOHAFXICHJB-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-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
furan-3-yl 4-nitrobenzoate
CID 140815921
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[3-[4-(3-borono-5-nitrophenoxy)carbonylbenzoyl]oxy-5-nitrophenyl]boronic acid
CID 11294895
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
CID 33186021
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate (CID 917997) is (4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate is Cc1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate?
The InChIKey is GSAYOHAFXICHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-9-7-13(8-10(2)14(9)16)21-15(18)11-3-5-12(6-4-11)17(19)20/h3-8H,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate?
(4-chloro-3,5-dimethylphenyl) 4-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) 4-nitrobenzoate is sourced from PubChem (CID 917997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).