(1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine

C9H12N2 — CID 89089082

IUPAC(1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine
SMILESC=C(C)/C(=C\C=C/N)C1=NC1
InChIInChI=1S/C9H12N2/c1-7(2)8(4-3-5-10)9-6-11-9/h3-5H,1,6,10H2,2H3/b5-3-,8-4+
InChIKeyHGXYNCCHBLNZLW-VOGDQUTBSA-N
MW148.21 g/mol
LogP1.42
Rot. Bonds3

About (1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine

(1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine (PubChem CID 89089082) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine
PubChem CID89089082
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine
SMILESC=C(C)/C(=C\C=C/N)C1=NC1
InChIInChI=1S/C9H12N2/c1-7(2)8(4-3-5-10)9-6-11-9/h3-5H,1,6,10H2,2H3/b5-3-,8-4+
InChIKeyHGXYNCCHBLNZLW-VOGDQUTBSA-N
XLogP1.42
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine (CID 89089082) is (1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine is C=C(C)/C(=C\C=C/N)C1=NC1.
What is the InChIKey of (1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine?
The InChIKey is HGXYNCCHBLNZLW-VOGDQUTBSA-N. The full InChI is InChI=1S/C9H12N2/c1-7(2)8(4-3-5-10)9-6-11-9/h3-5H,1,6,10H2,2H3/b5-3-,8-4+.
What are the key properties of (1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine?
(1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine has a molecular weight of 148.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-(2H-azirin-3-yl)-5-methylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89089082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).