(E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile

C9H9ClN2 — CID 70585705

IUPAC(E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile
SMILESN#C/C=C/C1C=CC=CC1(N)Cl
InChIInChI=1S/C9H9ClN2/c10-9(12)6-2-1-4-8(9)5-3-7-11/h1-6,8H,12H2/b5-3+
InChIKeyLNVCCEQAPPMJMX-HWKANZROSA-N
MW180.64 g/mol
LogP1.70
Rot. Bonds1

About (E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile

(E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile (PubChem CID 70585705) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is (E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile
PubChem CID70585705
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name(E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile
SMILESN#C/C=C/C1C=CC=CC1(N)Cl
InChIInChI=1S/C9H9ClN2/c10-9(12)6-2-1-4-8(9)5-3-7-11/h1-6,8H,12H2/b5-3+
InChIKeyLNVCCEQAPPMJMX-HWKANZROSA-N
XLogP1.70
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile (CID 70585705) is (E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile is N#C/C=C/C1C=CC=CC1(N)Cl.
What is the InChIKey of (E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile?
The InChIKey is LNVCCEQAPPMJMX-HWKANZROSA-N. The full InChI is InChI=1S/C9H9ClN2/c10-9(12)6-2-1-4-8(9)5-3-7-11/h1-6,8H,12H2/b5-3+.
What are the key properties of (E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile?
(E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile has a molecular weight of 180.64 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-6-chlorocyclohexa-2,4-dien-1-yl)prop-2-enenitrile is sourced from PubChem (CID 70585705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).