(2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid

C25H19N5O2 — CID 11144289

IUPAC(2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid
SMILESN#Cc1c(-c2ccccc2)cc2cc(/C(=N\Nc3ccccc3)C(=O)O)cc(N)c2c1N
InChIInChI=1S/C25H19N5O2/c26-14-20-19(15-7-3-1-4-8-15)12-16-11-17(13-21(27)22(16)23(20)28)24(25(31)32)30-29-18-9-5-2-6-10-18/h1-13,29H,27-28H2,(H,31,32)/b30-24+
InChIKeyNTXFGLVLQQMNEE-BGABXYSRSA-N
MW421.46 g/mol
LogP4.44
Rot. Bonds5

About (2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid

(2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid (PubChem CID 11144289) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid
PubChem CID11144289
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name(2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid
SMILESN#Cc1c(-c2ccccc2)cc2cc(/C(=N\Nc3ccccc3)C(=O)O)cc(N)c2c1N
InChIInChI=1S/C25H19N5O2/c26-14-20-19(15-7-3-1-4-8-15)12-16-11-17(13-21(27)22(16)23(20)28)24(25(31)32)30-29-18-9-5-2-6-10-18/h1-13,29H,27-28H2,(H,31,32)/b30-24+
InChIKeyNTXFGLVLQQMNEE-BGABXYSRSA-N
XLogP4.44
TPSA137.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid
CID 11811480
(2E)-2-(4-cyanophenyl)-2-(phenylhydrazinylidene)acetic acid;ethane
CID 91067618
2-amino-4-(4-fluorophenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 12601373
2,3-diamino-6-phenylbenzonitrile
CID 59218657
2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 880489
2-amino-3-formyl-4,6-diphenylbenzonitrile
CID 101458211
4-[(E)-C-acetyl-N-anilinocarbonimidoyl]benzonitrile
CID 123575192
N-[4-(2-amino-3-cyano-6-phenyl-4-pyridinyl)phenyl]acetamide
CID 3351971
N-[4-(6-amino-5-cyano-4-phenyl-2-pyridinyl)phenyl]acetamide
CID 856313
5-amino-2,7-diphenyl-4-sulfanylidene-1H-quinazoline-6-carbonitrile
CID 131846030
4-cyano-5-phenylbenzene-1,3-dicarboxylic acid
CID 175702461
6-anilino-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile
CID 12749108

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid?
The IUPAC name of (2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid (CID 11144289) is (2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid.
What is the SMILES notation for (2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid?
The canonical SMILES for (2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid is N#Cc1c(-c2ccccc2)cc2cc(/C(=N\Nc3ccccc3)C(=O)O)cc(N)c2c1N.
What is the InChIKey of (2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid?
The InChIKey is NTXFGLVLQQMNEE-BGABXYSRSA-N. The full InChI is InChI=1S/C25H19N5O2/c26-14-20-19(15-7-3-1-4-8-15)12-16-11-17(13-21(27)22(16)23(20)28)24(25(31)32)30-29-18-9-5-2-6-10-18/h1-13,29H,27-28H2,(H,31,32)/b30-24+.
What are the key properties of (2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid?
(2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid has a molecular weight of 421.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4,5-diamino-6-cyano-7-phenylnaphthalen-2-yl)-2-(phenylhydrazinylidene)acetic acid is sourced from PubChem (CID 11144289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).