(4-cyanophenyl) 2-chloro-4-nitrobenzoate

C14H7ClN2O4 — CID 2394827

IUPAC(4-cyanophenyl) 2-chloro-4-nitrobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C14H7ClN2O4/c15-13-7-10(17(19)20)3-6-12(13)14(18)21-11-4-1-9(8-16)2-5-11/h1-7H
InChIKeyLVUGGIDAPGWTAZ-UHFFFAOYSA-N
MW302.67 g/mol
LogP3.34
Rot. Bonds3

About (4-cyanophenyl) 2-chloro-4-nitrobenzoate

(4-cyanophenyl) 2-chloro-4-nitrobenzoate (PubChem CID 2394827) has the molecular formula C14H7ClN2O4 and a molecular weight of 302.67 g/mol. Its IUPAC name is (4-cyanophenyl) 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-chloro-4-nitrobenzoate
PubChem CID2394827
Molecular FormulaC14H7ClN2O4
Molecular Weight302.67 g/mol
Exact Mass302.01
IUPAC Name(4-cyanophenyl) 2-chloro-4-nitrobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C14H7ClN2O4/c15-13-7-10(17(19)20)3-6-12(13)14(18)21-11-4-1-9(8-16)2-5-11/h1-7H
InChIKeyLVUGGIDAPGWTAZ-UHFFFAOYSA-N
XLogP3.34
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189
(3-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 7913748
2-chloro-N-[4-(4-cyanophenoxy)-2-methylphenyl]-4-nitrobenzamide
CID 60578060
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
CID 19176314
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
CID 2616434
(2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8764407
(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate
CID 13176915
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-chloro-4-nitrobenzoate?
The IUPAC name of (4-cyanophenyl) 2-chloro-4-nitrobenzoate (CID 2394827) is (4-cyanophenyl) 2-chloro-4-nitrobenzoate.
What is the SMILES notation for (4-cyanophenyl) 2-chloro-4-nitrobenzoate?
The canonical SMILES for (4-cyanophenyl) 2-chloro-4-nitrobenzoate is N#Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of (4-cyanophenyl) 2-chloro-4-nitrobenzoate?
The InChIKey is LVUGGIDAPGWTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2O4/c15-13-7-10(17(19)20)3-6-12(13)14(18)21-11-4-1-9(8-16)2-5-11/h1-7H.
What are the key properties of (4-cyanophenyl) 2-chloro-4-nitrobenzoate?
(4-cyanophenyl) 2-chloro-4-nitrobenzoate has a molecular weight of 302.67 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2394827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).