3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine

C12H15N — CID 174326068

IUPAC3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
SMILESC[C@@H]1C=CC(C2C=NC=CC2)=CC1
InChIInChI=1S/C12H15N/c1-10-4-6-11(7-5-10)12-3-2-8-13-9-12/h2,4,6-10,12H,3,5H2,1H3/t10-,12?/m1/s1
InChIKeyBGGGDRCUEVCDAK-RWANSRKNSA-N
MW173.26 g/mol
LogP3.11
Rot. Bonds1

About 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine

3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine (PubChem CID 174326068) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine.

Molecular Properties

Compound Name3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
PubChem CID174326068
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
SMILESC[C@@H]1C=CC(C2C=NC=CC2)=CC1
InChIInChI=1S/C12H15N/c1-10-4-6-11(7-5-10)12-3-2-8-13-9-12/h2,4,6-10,12H,3,5H2,1H3/t10-,12?/m1/s1
InChIKeyBGGGDRCUEVCDAK-RWANSRKNSA-N
XLogP3.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine?
The IUPAC name of 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine (CID 174326068) is 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine.
What is the SMILES notation for 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine?
The canonical SMILES for 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine is C[C@@H]1C=CC(C2C=NC=CC2)=CC1.
What is the InChIKey of 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine?
The InChIKey is BGGGDRCUEVCDAK-RWANSRKNSA-N. The full InChI is InChI=1S/C12H15N/c1-10-4-6-11(7-5-10)12-3-2-8-13-9-12/h2,4,6-10,12H,3,5H2,1H3/t10-,12?/m1/s1.
What are the key properties of 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine?
3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine has a molecular weight of 173.26 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine is sourced from PubChem (CID 174326068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).