6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine

C13H12ClN — CID 175593862

IUPAC6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine
SMILESC=C1C(c2ccccc2)=CC=C(N)C1Cl
InChIInChI=1S/C13H12ClN/c1-9-11(7-8-12(15)13(9)14)10-5-3-2-4-6-10/h2-8,13H,1,15H2
InChIKeyCPSDQFOYYYQMQD-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.09
Rot. Bonds1

About 6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine

6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine (PubChem CID 175593862) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is 6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine
PubChem CID175593862
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC Name6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine
SMILESC=C1C(c2ccccc2)=CC=C(N)C1Cl
InChIInChI=1S/C13H12ClN/c1-9-11(7-8-12(15)13(9)14)10-5-3-2-4-6-10/h2-8,13H,1,15H2
InChIKeyCPSDQFOYYYQMQD-UHFFFAOYSA-N
XLogP3.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine (CID 175593862) is 6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine is C=C1C(c2ccccc2)=CC=C(N)C1Cl.
What is the InChIKey of 6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine?
The InChIKey is CPSDQFOYYYQMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN/c1-9-11(7-8-12(15)13(9)14)10-5-3-2-4-6-10/h2-8,13H,1,15H2.
What are the key properties of 6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine?
6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine has a molecular weight of 217.70 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methylidene-4-phenylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 175593862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).