2,3-diamino-6-(2-methoxyphenyl)benzonitrile

C14H13N3O — CID 25241803

IUPAC2,3-diamino-6-(2-methoxyphenyl)benzonitrile
SMILESCOc1ccccc1-c1ccc(N)c(N)c1C#N
InChIInChI=1S/C14H13N3O/c1-18-13-5-3-2-4-10(13)9-6-7-12(16)14(17)11(9)8-15/h2-7H,16-17H2,1H3
InChIKeyLFQGVSFCBWFTAB-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.40
Rot. Bonds2

About 2,3-diamino-6-(2-methoxyphenyl)benzonitrile

2,3-diamino-6-(2-methoxyphenyl)benzonitrile (PubChem CID 25241803) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2,3-diamino-6-(2-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name2,3-diamino-6-(2-methoxyphenyl)benzonitrile
PubChem CID25241803
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2,3-diamino-6-(2-methoxyphenyl)benzonitrile
SMILESCOc1ccccc1-c1ccc(N)c(N)c1C#N
InChIInChI=1S/C14H13N3O/c1-18-13-5-3-2-4-10(13)9-6-7-12(16)14(17)11(9)8-15/h2-7H,16-17H2,1H3
InChIKeyLFQGVSFCBWFTAB-UHFFFAOYSA-N
XLogP2.40
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-6-(2-methoxyphenyl)benzonitrile?
The IUPAC name of 2,3-diamino-6-(2-methoxyphenyl)benzonitrile (CID 25241803) is 2,3-diamino-6-(2-methoxyphenyl)benzonitrile.
What is the SMILES notation for 2,3-diamino-6-(2-methoxyphenyl)benzonitrile?
The canonical SMILES for 2,3-diamino-6-(2-methoxyphenyl)benzonitrile is COc1ccccc1-c1ccc(N)c(N)c1C#N.
What is the InChIKey of 2,3-diamino-6-(2-methoxyphenyl)benzonitrile?
The InChIKey is LFQGVSFCBWFTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-18-13-5-3-2-4-10(13)9-6-7-12(16)14(17)11(9)8-15/h2-7H,16-17H2,1H3.
What are the key properties of 2,3-diamino-6-(2-methoxyphenyl)benzonitrile?
2,3-diamino-6-(2-methoxyphenyl)benzonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-6-(2-methoxyphenyl)benzonitrile is sourced from PubChem (CID 25241803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).