(4,5-dicyano-2-nitrophenyl) benzoate

C15H7N3O4 — CID 13007070

IUPAC(4,5-dicyano-2-nitrophenyl) benzoate
SMILESN#Cc1cc(OC(=O)c2ccccc2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C15H7N3O4/c16-8-11-6-13(18(20)21)14(7-12(11)9-17)22-15(19)10-4-2-1-3-5-10/h1-7H
InChIKeyUDRVPFVCNZGJNP-UHFFFAOYSA-N
MW293.24 g/mol
LogP2.56
Rot. Bonds3

About (4,5-dicyano-2-nitrophenyl) benzoate

(4,5-dicyano-2-nitrophenyl) benzoate (PubChem CID 13007070) has the molecular formula C15H7N3O4 and a molecular weight of 293.24 g/mol. Its IUPAC name is (4,5-dicyano-2-nitrophenyl) benzoate.

Molecular Properties

Compound Name(4,5-dicyano-2-nitrophenyl) benzoate
PubChem CID13007070
Molecular FormulaC15H7N3O4
Molecular Weight293.24 g/mol
Exact Mass293.04
IUPAC Name(4,5-dicyano-2-nitrophenyl) benzoate
SMILESN#Cc1cc(OC(=O)c2ccccc2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C15H7N3O4/c16-8-11-6-13(18(20)21)14(7-12(11)9-17)22-15(19)10-4-2-1-3-5-10/h1-7H
InChIKeyUDRVPFVCNZGJNP-UHFFFAOYSA-N
XLogP2.56
TPSA117.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.56
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-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
(2-nitrooxyphenyl) benzoate
CID 151932386
[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244187
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(5-bromo-4-cyano-2-methoxyphenyl) benzoate
CID 19617552
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
(2-cyanatophenyl) benzoate
CID 151830190

Frequently Asked Questions

What is the IUPAC name of (4,5-dicyano-2-nitrophenyl) benzoate?
The IUPAC name of (4,5-dicyano-2-nitrophenyl) benzoate (CID 13007070) is (4,5-dicyano-2-nitrophenyl) benzoate.
What is the SMILES notation for (4,5-dicyano-2-nitrophenyl) benzoate?
The canonical SMILES for (4,5-dicyano-2-nitrophenyl) benzoate is N#Cc1cc(OC(=O)c2ccccc2)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of (4,5-dicyano-2-nitrophenyl) benzoate?
The InChIKey is UDRVPFVCNZGJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7N3O4/c16-8-11-6-13(18(20)21)14(7-12(11)9-17)22-15(19)10-4-2-1-3-5-10/h1-7H.
What are the key properties of (4,5-dicyano-2-nitrophenyl) benzoate?
(4,5-dicyano-2-nitrophenyl) benzoate has a molecular weight of 293.24 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dicyano-2-nitrophenyl) benzoate is sourced from PubChem (CID 13007070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).