2,3-diamino-6-phenylbenzonitrile

C13H11N3 — CID 59218657

IUPAC2,3-diamino-6-phenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)ccc(N)c1N
InChIInChI=1S/C13H11N3/c14-8-11-10(6-7-12(15)13(11)16)9-4-2-1-3-5-9/h1-7H,15-16H2
InChIKeyZRLBDLHVYWXEAD-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.39
Rot. Bonds1

About 2,3-diamino-6-phenylbenzonitrile

2,3-diamino-6-phenylbenzonitrile (PubChem CID 59218657) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2,3-diamino-6-phenylbenzonitrile.

Molecular Properties

Compound Name2,3-diamino-6-phenylbenzonitrile
PubChem CID59218657
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name2,3-diamino-6-phenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)ccc(N)c1N
InChIInChI=1S/C13H11N3/c14-8-11-10(6-7-12(15)13(11)16)9-4-2-1-3-5-9/h1-7H,15-16H2
InChIKeyZRLBDLHVYWXEAD-UHFFFAOYSA-N
XLogP2.39
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Yellow No. 2
CID 6824
3,3'-Diaminobenzidine
CID 7071
3,3'-Diaminobenzidine tetrahydrochloride
CID 23892
4,5-Dimethyl-1,2-phenylenediamine
CID 76635
2,4'-Biphenyldiamine
CID 10292
2,3-Diaminonaphthalene
CID 69872
2-(P-Tolylazo)-P-toluidine
CID 571869
(R)-6,6'-Dimethyl-1,1'-biphenyl-2,2'-diyldiamine
CID 882241
1,2-Naphthalenediamine
CID 13648
2-(4-Aminobenzyl)aniline
CID 14580
4-Amino-1-naphthalenecarbonitrile
CID 42828
3,2'-Dimethyl-4-aminobiphenyl
CID 25948

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-6-phenylbenzonitrile?
The IUPAC name of 2,3-diamino-6-phenylbenzonitrile (CID 59218657) is 2,3-diamino-6-phenylbenzonitrile.
What is the SMILES notation for 2,3-diamino-6-phenylbenzonitrile?
The canonical SMILES for 2,3-diamino-6-phenylbenzonitrile is N#Cc1c(-c2ccccc2)ccc(N)c1N.
What is the InChIKey of 2,3-diamino-6-phenylbenzonitrile?
The InChIKey is ZRLBDLHVYWXEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c14-8-11-10(6-7-12(15)13(11)16)9-4-2-1-3-5-9/h1-7H,15-16H2.
What are the key properties of 2,3-diamino-6-phenylbenzonitrile?
2,3-diamino-6-phenylbenzonitrile has a molecular weight of 209.25 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-6-phenylbenzonitrile is sourced from PubChem (CID 59218657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).