2-(chloromethyl)cyclohexa-2,4-dien-1-imine

C7H7ClN+ — CID 101120031

IUPAC2-(chloromethyl)cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\[CH+]C=CC=C1CCl
InChIInChI=1S/C7H7ClN/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5H2/q+1/b9-7+
InChIKeyWXVIQRIPJZXKCS-VQHVLOKHSA-N
MW140.59 g/mol
LogP1.95
Rot. Bonds1

About 2-(chloromethyl)cyclohexa-2,4-dien-1-imine

2-(chloromethyl)cyclohexa-2,4-dien-1-imine (PubChem CID 101120031) has the molecular formula C7H7ClN+ and a molecular weight of 140.59 g/mol. Its IUPAC name is 2-(chloromethyl)cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name2-(chloromethyl)cyclohexa-2,4-dien-1-imine
PubChem CID101120031
Molecular FormulaC7H7ClN+
Molecular Weight140.59 g/mol
Exact Mass140.03
IUPAC Name2-(chloromethyl)cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\[CH+]C=CC=C1CCl
InChIInChI=1S/C7H7ClN/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5H2/q+1/b9-7+
InChIKeyWXVIQRIPJZXKCS-VQHVLOKHSA-N
XLogP1.95
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.59
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Chlorocyclohexa-2,4-dien-1-imine
CID 22671008
N,6-dichloro-5-methylidenecyclohex-2-en-1-imine
CID 57167815
2-(Chloromethyl)cyclohexa-2,4-dien-1-imine
CID 68905969
2,6-Dichlorocyclohexa-2,4-dien-1-imine;iron(2+);dichloride
CID 69878354
6,6-Dichloro-4-methylcyclohexa-2,4-dien-1-imine
CID 70121451
6-Chlorocyclohexa-2,4-dien-1-imine
CID 85838799
4-Chloro-6-methylidenecyclohexa-2,4-dien-1-imine
CID 122662801
4-Chlorocyclohex-2-en-1-imine
CID 123430240
6-Chlorocyclohex-2-en-1-imine
CID 123572944
(5Z)-1-chloroocta-5,7-dien-4-imine
CID 123973209
2-Chloro-1-cyclohexa-2,4-dien-1-ylethanimine
CID 126587146
(E)-5-chloro-4-methyl-3-[(Z)-prop-1-enyl]hex-3-en-2-imine
CID 135190246

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)cyclohexa-2,4-dien-1-imine?
The IUPAC name of 2-(chloromethyl)cyclohexa-2,4-dien-1-imine (CID 101120031) is 2-(chloromethyl)cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 2-(chloromethyl)cyclohexa-2,4-dien-1-imine?
The canonical SMILES for 2-(chloromethyl)cyclohexa-2,4-dien-1-imine is [H]/N=C1\[CH+]C=CC=C1CCl.
What is the InChIKey of 2-(chloromethyl)cyclohexa-2,4-dien-1-imine?
The InChIKey is WXVIQRIPJZXKCS-VQHVLOKHSA-N. The full InChI is InChI=1S/C7H7ClN/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5H2/q+1/b9-7+.
What are the key properties of 2-(chloromethyl)cyclohexa-2,4-dien-1-imine?
2-(chloromethyl)cyclohexa-2,4-dien-1-imine has a molecular weight of 140.59 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 101120031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).