2,5-diamino-3-(2-chloroacetyl)benzonitrile

C9H8ClN3O — CID 171012540

IUPAC2,5-diamino-3-(2-chloroacetyl)benzonitrile
SMILESN#Cc1cc(N)cc(C(=O)CCl)c1N
InChIInChI=1S/C9H8ClN3O/c10-3-8(14)7-2-6(12)1-5(4-11)9(7)13/h1-2H,3,12-13H2
InChIKeyPQEJZOBRWRWING-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.14
Rot. Bonds2

About 2,5-diamino-3-(2-chloroacetyl)benzonitrile

2,5-diamino-3-(2-chloroacetyl)benzonitrile (PubChem CID 171012540) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 2,5-diamino-3-(2-chloroacetyl)benzonitrile.

Molecular Properties

Compound Name2,5-diamino-3-(2-chloroacetyl)benzonitrile
PubChem CID171012540
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name2,5-diamino-3-(2-chloroacetyl)benzonitrile
SMILESN#Cc1cc(N)cc(C(=O)CCl)c1N
InChIInChI=1S/C9H8ClN3O/c10-3-8(14)7-2-6(12)1-5(4-11)9(7)13/h1-2H,3,12-13H2
InChIKeyPQEJZOBRWRWING-UHFFFAOYSA-N
XLogP1.14
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333
4-amino-2-chloro-5-(2-chloroacetyl)benzonitrile
CID 171017962
2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
CID 171013585
5-amino-4-(2-chloroacetyl)-2-methylbenzonitrile
CID 171013121
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240
2-(2-chloroacetyl)-5-fluoro-4-hydroxybenzonitrile
CID 171020892
2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile
CID 171011619
2-amino-5-(2-chloroacetyl)pyridine-3-carbonitrile
CID 15067145
2-amino-5-chloro-3-cyanobenzoic acid
CID 72545064
2-(2-chloroacetyl)-5-iodo-4-methylbenzonitrile
CID 171025775
3-(2-chloroacetyl)-2-fluoro-5-methylbenzonitrile
CID 171011078
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-3-(2-chloroacetyl)benzonitrile?
The IUPAC name of 2,5-diamino-3-(2-chloroacetyl)benzonitrile (CID 171012540) is 2,5-diamino-3-(2-chloroacetyl)benzonitrile.
What is the SMILES notation for 2,5-diamino-3-(2-chloroacetyl)benzonitrile?
The canonical SMILES for 2,5-diamino-3-(2-chloroacetyl)benzonitrile is N#Cc1cc(N)cc(C(=O)CCl)c1N.
What is the InChIKey of 2,5-diamino-3-(2-chloroacetyl)benzonitrile?
The InChIKey is PQEJZOBRWRWING-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c10-3-8(14)7-2-6(12)1-5(4-11)9(7)13/h1-2H,3,12-13H2.
What are the key properties of 2,5-diamino-3-(2-chloroacetyl)benzonitrile?
2,5-diamino-3-(2-chloroacetyl)benzonitrile has a molecular weight of 209.64 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-3-(2-chloroacetyl)benzonitrile is sourced from PubChem (CID 171012540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).