2-amino-3-chloro-2-methylpropanenitrile

C4H7ClN2 — CID 139645782

IUPAC2-amino-3-chloro-2-methylpropanenitrile
SMILESCC(N)(C#N)CCl
InChIInChI=1S/C4H7ClN2/c1-4(7,2-5)3-6/h2,7H2,1H3
InChIKeyBLSHJWGRCXQLAE-UHFFFAOYSA-N
MW118.57 g/mol
LogP0.47
Rot. Bonds1

About 2-amino-3-chloro-2-methylpropanenitrile

2-amino-3-chloro-2-methylpropanenitrile (PubChem CID 139645782) has the molecular formula C4H7ClN2 and a molecular weight of 118.57 g/mol. Its IUPAC name is 2-amino-3-chloro-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-chloro-2-methylpropanenitrile
PubChem CID139645782
Molecular FormulaC4H7ClN2
Molecular Weight118.57 g/mol
Exact Mass118.03
IUPAC Name2-amino-3-chloro-2-methylpropanenitrile
SMILESCC(N)(C#N)CCl
InChIInChI=1S/C4H7ClN2/c1-4(7,2-5)3-6/h2,7H2,1H3
InChIKeyBLSHJWGRCXQLAE-UHFFFAOYSA-N
XLogP0.47
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.57
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-chloro-2-methylpropanenitrile (CID 139645782) is 2-amino-3-chloro-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-chloro-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-chloro-2-methylpropanenitrile is CC(N)(C#N)CCl.
What is the InChIKey of 2-amino-3-chloro-2-methylpropanenitrile?
The InChIKey is BLSHJWGRCXQLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN2/c1-4(7,2-5)3-6/h2,7H2,1H3.
What are the key properties of 2-amino-3-chloro-2-methylpropanenitrile?
2-amino-3-chloro-2-methylpropanenitrile has a molecular weight of 118.57 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-2-methylpropanenitrile is sourced from PubChem (CID 139645782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).