3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile

C9H10ClN3 — CID 55270160

IUPAC3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile
SMILESCc1cnc(Cl)c(C(N)CC#N)c1
InChIInChI=1S/C9H10ClN3/c1-6-4-7(8(12)2-3-11)9(10)13-5-6/h4-5,8H,2,12H2,1H3
InChIKeyXVWLZJVQDHIVCN-UHFFFAOYSA-N
MW195.65 g/mol
LogP1.96
Rot. Bonds2

About 3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile

3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile (PubChem CID 55270160) has the molecular formula C9H10ClN3 and a molecular weight of 195.65 g/mol. Its IUPAC name is 3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile
PubChem CID55270160
Molecular FormulaC9H10ClN3
Molecular Weight195.65 g/mol
Exact Mass195.06
IUPAC Name3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile
SMILESCc1cnc(Cl)c(C(N)CC#N)c1
InChIInChI=1S/C9H10ClN3/c1-6-4-7(8(12)2-3-11)9(10)13-5-6/h4-5,8H,2,12H2,1H3
InChIKeyXVWLZJVQDHIVCN-UHFFFAOYSA-N
XLogP1.96
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-N-methyl-3-pyridinemethanamine
CID 11094883
2-Chloro-5-(1-methyl-2-pyrrolidinyl)pyridine
CID 10262111
5-(Aminomethyl)-2-chloropyridine
CID 7020927
4-(Benzylamino)-2-chloronicotinonitrile
CID 788151
5-(6-Chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-4-ene
CID 4694339
3-Chloro-5-(1-methylpyrrolidin-2-yl)pyridine
CID 19421759
Methyl[1-(pyridin-3-yl)ethyl]amine
CID 16778481
2-Chloro-5-phenylnicotinonitrile
CID 2764043
(6S)-2-(6-chloropyridin-3-yl)-9-azabicyclo[4.2.1]non-2-ene
CID 44266835
2-(6-Chloro-3-pyridinyl)-7-azabicyclo[2.2.1]hept-2-ene;hydrochloride
CID 57392207
7-(5-Chloro-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 71451813
2-(4-Chloroanilino)-2-(3-pyridinyl)propanenitrile
CID 4343451

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile?
The IUPAC name of 3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile (CID 55270160) is 3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile?
The canonical SMILES for 3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile is Cc1cnc(Cl)c(C(N)CC#N)c1.
What is the InChIKey of 3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile?
The InChIKey is XVWLZJVQDHIVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3/c1-6-4-7(8(12)2-3-11)9(10)13-5-6/h4-5,8H,2,12H2,1H3.
What are the key properties of 3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile?
3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile has a molecular weight of 195.65 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile is sourced from PubChem (CID 55270160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).