(7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne

C8H8ClN — CID 134448970

IUPAC(7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne
SMILESCC1=CC#C[C@@H](N=C1C)Cl
InChIInChI=1S/C8H8ClN/c1-6-4-3-5-8(9)10-7(6)2/h4,8H,1-2H3/t8-/m1/s1
InChIKeySBYQXFDSRXHJQH-MRVPVSSYSA-N
MW153.61 g/mol
LogP1.70
Rot. Bonds

About (7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne

(7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne (PubChem CID 134448970) has the molecular formula C8H8ClN and a molecular weight of 153.61 g/mol. Its IUPAC name is (7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne.

Molecular Properties

Compound Name(7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne
PubChem CID134448970
Molecular FormulaC8H8ClN
Molecular Weight153.61 g/mol
Exact Mass153.03
IUPAC Name(7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne
SMILESCC1=CC#C[C@@H](N=C1C)Cl
InChIInChI=1S/C8H8ClN/c1-6-4-3-5-8(9)10-7(6)2/h4,8H,1-2H3/t8-/m1/s1
InChIKeySBYQXFDSRXHJQH-MRVPVSSYSA-N
XLogP1.70
TPSA12.40 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity261

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-N-(2-chloropropyl)-4-methylhepta-3,6-dien-2-imine
CID 123291843
6-(Chloromethyl)-3,5-dimethyl-2,3-dihydropyridine
CID 145515209

Frequently Asked Questions

What is the IUPAC name of (7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne?
The IUPAC name of (7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne (CID 134448970) is (7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne.
What is the SMILES notation for (7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne?
The canonical SMILES for (7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne is CC1=CC#C[C@@H](N=C1C)Cl.
What is the InChIKey of (7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne?
The InChIKey is SBYQXFDSRXHJQH-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8ClN/c1-6-4-3-5-8(9)10-7(6)2/h4,8H,1-2H3/t8-/m1/s1.
What are the key properties of (7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne?
(7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne has a molecular weight of 153.61 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-chloro-2,3-dimethyl-1-azacyclohepta-1,3-dien-5-yne is sourced from PubChem (CID 134448970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).