6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine

C12H12ClN3 — CID 175275305

IUPAC6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine
SMILESC=C[C@]1(Nc2cncc(Cl)n2)C=CC=CC1
InChIInChI=1S/C12H12ClN3/c1-2-12(6-4-3-5-7-12)16-11-9-14-8-10(13)15-11/h2-6,8-9H,1,7H2,(H,15,16)/t12-/m0/s1
InChIKeyDTMRPHXYSXRTPQ-LBPRGKRZSA-N
MW233.70 g/mol
LogP2.98
Rot. Bonds3

About 6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine

6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine (PubChem CID 175275305) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine
PubChem CID175275305
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine
SMILESC=C[C@]1(Nc2cncc(Cl)n2)C=CC=CC1
InChIInChI=1S/C12H12ClN3/c1-2-12(6-4-3-5-7-12)16-11-9-14-8-10(13)15-11/h2-6,8-9H,1,7H2,(H,15,16)/t12-/m0/s1
InChIKeyDTMRPHXYSXRTPQ-LBPRGKRZSA-N
XLogP2.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine?
The IUPAC name of 6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine (CID 175275305) is 6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine.
What is the SMILES notation for 6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine?
The canonical SMILES for 6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine is C=C[C@]1(Nc2cncc(Cl)n2)C=CC=CC1.
What is the InChIKey of 6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine?
The InChIKey is DTMRPHXYSXRTPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-2-12(6-4-3-5-7-12)16-11-9-14-8-10(13)15-11/h2-6,8-9H,1,7H2,(H,15,16)/t12-/m0/s1.
What are the key properties of 6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine?
6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine has a molecular weight of 233.70 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1S)-1-ethenylcyclohexa-2,4-dien-1-yl]pyrazin-2-amine is sourced from PubChem (CID 175275305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).