[cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid

C30H20N4O8 — CID 158834342

IUPAC[cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid
SMILESN#CC(OC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.N#Cc1cccc(C(=O)O)c1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C15H10N2O4/c16-9-11-2-1-3-13(15(18)19)14(11)8-10-4-6-12(7-5-10)17(20)21;16-10-14(11-6-8-13(9-7-11)17(19)20)21-15(18)12-4-2-1-3-5-12/h1-7H,8H2,(H,18,19);1-9,14H
InChIKeyIXLCXEHKMNMCLT-UHFFFAOYSA-N
MW564.51 g/mol
LogP5.77
Rot. Bonds8

About [cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid

[cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid (PubChem CID 158834342) has the molecular formula C30H20N4O8 and a molecular weight of 564.51 g/mol. Its IUPAC name is [cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name[cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid
PubChem CID158834342
Molecular FormulaC30H20N4O8
Molecular Weight564.51 g/mol
Exact Mass564.13
IUPAC Name[cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid
SMILESN#CC(OC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.N#Cc1cccc(C(=O)O)c1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C15H10N2O4/c16-9-11-2-1-3-13(15(18)19)14(11)8-10-4-6-12(7-5-10)17(20)21;16-10-14(11-6-8-13(9-7-11)17(19)20)21-15(18)12-4-2-1-3-5-12/h1-7H,8H2,(H,18,19);1-9,14H
InChIKeyIXLCXEHKMNMCLT-UHFFFAOYSA-N
XLogP5.77
TPSA197.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126182165
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316
2-(3-cyano-2-nitrophenoxy)benzoic acid
CID 104720137
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357

Frequently Asked Questions

What is the IUPAC name of [cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid?
The IUPAC name of [cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid (CID 158834342) is [cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid.
What is the SMILES notation for [cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid?
The canonical SMILES for [cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid is N#CC(OC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.N#Cc1cccc(C(=O)O)c1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid?
The InChIKey is IXLCXEHKMNMCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N2O4/c16-9-11-2-1-3-13(15(18)19)14(11)8-10-4-6-12(7-5-10)17(20)21;16-10-14(11-6-8-13(9-7-11)17(19)20)21-15(18)12-4-2-1-3-5-12/h1-7H,8H2,(H,18,19);1-9,14H.
What are the key properties of [cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid?
[cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid has a molecular weight of 564.51 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(4-nitrophenyl)methyl] benzoate;3-cyano-2-[(4-nitrophenyl)methyl]benzoic acid is sourced from PubChem (CID 158834342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).