N-buta-1,3-dien-2-ylmethanimine

C5H7N — CID 142022115

IUPACN-buta-1,3-dien-2-ylmethanimine
SMILESC=CC(=C)N=C
InChIInChI=1S/C5H7N/c1-4-5(2)6-3/h4H,1-3H2
InChIKeyATZCJTPMTOFRLE-UHFFFAOYSA-N
MW81.12 g/mol
LogP1.39
Rot. Bonds2

About N-buta-1,3-dien-2-ylmethanimine

N-buta-1,3-dien-2-ylmethanimine (PubChem CID 142022115) has the molecular formula C5H7N and a molecular weight of 81.12 g/mol. Its IUPAC name is N-buta-1,3-dien-2-ylmethanimine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-ylmethanimine
PubChem CID142022115
Molecular FormulaC5H7N
Molecular Weight81.12 g/mol
Exact Mass81.06
IUPAC NameN-buta-1,3-dien-2-ylmethanimine
SMILESC=CC(=C)N=C
InChIInChI=1S/C5H7N/c1-4-5(2)6-3/h4H,1-3H2
InChIKeyATZCJTPMTOFRLE-UHFFFAOYSA-N
XLogP1.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50081.12
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-ylmethanimine?
The IUPAC name of N-buta-1,3-dien-2-ylmethanimine (CID 142022115) is N-buta-1,3-dien-2-ylmethanimine.
What is the SMILES notation for N-buta-1,3-dien-2-ylmethanimine?
The canonical SMILES for N-buta-1,3-dien-2-ylmethanimine is C=CC(=C)N=C.
What is the InChIKey of N-buta-1,3-dien-2-ylmethanimine?
The InChIKey is ATZCJTPMTOFRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N/c1-4-5(2)6-3/h4H,1-3H2.
What are the key properties of N-buta-1,3-dien-2-ylmethanimine?
N-buta-1,3-dien-2-ylmethanimine has a molecular weight of 81.12 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-ylmethanimine is sourced from PubChem (CID 142022115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).