(4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine

C12H15N — CID 118907285

IUPAC(4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine
SMILESCC1=NC=C[C@H](C2C=CC=CC2)C1
InChIInChI=1S/C12H15N/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-5,7-8,11-12H,6,9H2,1H3/t11?,12-/m0/s1
InChIKeyNTSRUBAWEBOKSO-KIYNQFGBSA-N
MW173.26 g/mol
LogP3.11
Rot. Bonds1

About (4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine

(4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine (PubChem CID 118907285) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine.

Molecular Properties

Compound Name(4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine
PubChem CID118907285
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine
SMILESCC1=NC=C[C@H](C2C=CC=CC2)C1
InChIInChI=1S/C12H15N/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-5,7-8,11-12H,6,9H2,1H3/t11?,12-/m0/s1
InChIKeyNTSRUBAWEBOKSO-KIYNQFGBSA-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 (4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine?
The IUPAC name of (4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine (CID 118907285) is (4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine.
What is the SMILES notation for (4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine?
The canonical SMILES for (4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine is CC1=NC=C[C@H](C2C=CC=CC2)C1.
What is the InChIKey of (4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine?
The InChIKey is NTSRUBAWEBOKSO-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H15N/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-5,7-8,11-12H,6,9H2,1H3/t11?,12-/m0/s1.
What are the key properties of (4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine?
(4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-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 (4S)-4-cyclohexa-2,4-dien-1-yl-2-methyl-3,4-dihydropyridine is sourced from PubChem (CID 118907285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).