[2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide

C7H6ClN — CID 101120030

IUPAC[2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide
SMILES[N-]=C1C=C[CH+]C=C1CCl
InChIInChI=1S/C7H6ClN/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
InChIKeyFDOJRHDSBODJGJ-UHFFFAOYSA-N
MW139.58 g/mol
LogP1.94
Rot. Bonds1

About [2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide

[2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide (PubChem CID 101120030) has the molecular formula C7H6ClN and a molecular weight of 139.58 g/mol. Its IUPAC name is [2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide.

Molecular Properties

Compound Name[2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide
PubChem CID101120030
Molecular FormulaC7H6ClN
Molecular Weight139.58 g/mol
Exact Mass139.02
IUPAC Name[2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide
SMILES[N-]=C1C=C[CH+]C=C1CCl
InChIInChI=1S/C7H6ClN/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
InChIKeyFDOJRHDSBODJGJ-UHFFFAOYSA-N
XLogP1.94
TPSA22.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.58
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

N,6-dichloro-5-methylidenecyclohex-2-en-1-imine
CID 57167815
2-(Chloromethyl)cyclohexa-2,4-dien-1-imine
CID 68905969
(6E)-6-(chloromethylidene)cyclohexa-2,4-dien-1-imine
CID 11768650
[2,6-Bis(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide
CID 11769270
2-(Chloromethyl)cyclohexa-2,4-dien-1-imine
CID 101120031
(6Z)-6-(chloromethylidene)cyclohexa-2,4-dien-1-imine
CID 133679064

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide?
The IUPAC name of [2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide (CID 101120030) is [2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide.
What is the SMILES notation for [2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide?
The canonical SMILES for [2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide is [N-]=C1C=C[CH+]C=C1CCl.
What is the InChIKey of [2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide?
The InChIKey is FDOJRHDSBODJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2.
What are the key properties of [2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide?
[2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide has a molecular weight of 139.58 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)cyclohexa-2,5-dien-1-ylidene]azanide is sourced from PubChem (CID 101120030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).