2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile

C10H13ClN2 — CID 174816161

IUPAC2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile
SMILESC=C(C)C#N.C=C(C)Cl.C=CC#N
InChIInChI=1S/C4H5N.C3H5Cl.C3H3N/c1-4(2)3-5;1-3(2)4;1-2-3-4/h1H2,2H3;1H2,2H3;2H,1H2
InChIKeyIQYBMELAAFQAGW-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.54
Rot. Bonds

About 2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile

2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile (PubChem CID 174816161) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is 2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile.

Molecular Properties

Compound Name2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile
PubChem CID174816161
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile
SMILESC=C(C)C#N.C=C(C)Cl.C=CC#N
InChIInChI=1S/C4H5N.C3H5Cl.C3H3N/c1-4(2)3-5;1-3(2)4;1-2-3-4/h1H2,2H3;1H2,2H3;2H,1H2
InChIKeyIQYBMELAAFQAGW-UHFFFAOYSA-N
XLogP3.54
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile?
The IUPAC name of 2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile (CID 174816161) is 2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile.
What is the SMILES notation for 2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile?
The canonical SMILES for 2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile is C=C(C)C#N.C=C(C)Cl.C=CC#N.
What is the InChIKey of 2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile?
The InChIKey is IQYBMELAAFQAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.C3H5Cl.C3H3N/c1-4(2)3-5;1-3(2)4;1-2-3-4/h1H2,2H3;1H2,2H3;2H,1H2.
What are the key properties of 2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile?
2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile has a molecular weight of 196.68 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile is sourced from PubChem (CID 174816161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).