(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate

C15H9ClN2O5 — CID 2715573

IUPAC(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
SMILESCOc1cc(C#N)ccc1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN2O5/c1-22-14-6-9(8-17)2-5-13(14)23-15(19)10-3-4-11(16)12(7-10)18(20)21/h2-7H,1H3
InChIKeyYMIHSUJCVINORS-UHFFFAOYSA-N
MW332.70 g/mol
LogP3.35
Rot. Bonds4

About (4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate

(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate (PubChem CID 2715573) has the molecular formula C15H9ClN2O5 and a molecular weight of 332.70 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
PubChem CID2715573
Molecular FormulaC15H9ClN2O5
Molecular Weight332.70 g/mol
Exact Mass332.02
IUPAC Name(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
SMILESCOc1cc(C#N)ccc1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN2O5/c1-22-14-6-9(8-17)2-5-13(14)23-15(19)10-3-4-11(16)12(7-10)18(20)21/h2-7H,1H3
InChIKeyYMIHSUJCVINORS-UHFFFAOYSA-N
XLogP3.35
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate
CID 26892085
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate
CID 19182157
(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 2673309
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
CID 26892156
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate
CID 804677
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate
CID 8910540

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate (CID 2715573) is (4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate is COc1cc(C#N)ccc1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate?
The InChIKey is YMIHSUJCVINORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O5/c1-22-14-6-9(8-17)2-5-13(14)23-15(19)10-3-4-11(16)12(7-10)18(20)21/h2-7H,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate?
(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate has a molecular weight of 332.70 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 2715573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).