(6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine

C11H18N2 — CID 155158436

IUPAC(6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine
SMILES[H]/N=C1/CC(/C(CC)=N/[H])=CC[C@H](C)C1
InChIInChI=1S/C11H18N2/c1-3-11(13)9-5-4-8(2)6-10(12)7-9/h5,8,12-13H,3-4,6-7H2,1-2H3/b12-10+,13-11+/t8-/m0/s1
InChIKeyIWVWUGKCBRWPAR-GJAAMRLESA-N
MW178.28 g/mol
LogP3.18
Rot. Bonds2

About (6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine

(6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine (PubChem CID 155158436) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine.

Molecular Properties

Compound Name(6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine
PubChem CID155158436
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine
SMILES[H]/N=C1/CC(/C(CC)=N/[H])=CC[C@H](C)C1
InChIInChI=1S/C11H18N2/c1-3-11(13)9-5-4-8(2)6-10(12)7-9/h5,8,12-13H,3-4,6-7H2,1-2H3/b12-10+,13-11+/t8-/m0/s1
InChIKeyIWVWUGKCBRWPAR-GJAAMRLESA-N
XLogP3.18
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine?
The IUPAC name of (6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine (CID 155158436) is (6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine.
What is the SMILES notation for (6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine?
The canonical SMILES for (6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine is [H]/N=C1/CC(/C(CC)=N/[H])=CC[C@H](C)C1.
What is the InChIKey of (6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine?
The InChIKey is IWVWUGKCBRWPAR-GJAAMRLESA-N. The full InChI is InChI=1S/C11H18N2/c1-3-11(13)9-5-4-8(2)6-10(12)7-9/h5,8,12-13H,3-4,6-7H2,1-2H3/b12-10+,13-11+/t8-/m0/s1.
What are the key properties of (6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine?
(6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine has a molecular weight of 178.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-propanimidoylcyclohept-3-en-1-imine is sourced from PubChem (CID 155158436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).