buta-1,3-dien-1-amine;prop-2-enenitrile

C7H10N2 — CID 160554693

IUPACbuta-1,3-dien-1-amine;prop-2-enenitrile
SMILESC=CC#N.C=CC=CN
InChIInChI=1S/C4H7N.C3H3N/c1-2-3-4-5;1-2-3-4/h2-4H,1,5H2;2H,1H2
InChIKeyQYNHXQOUGZJQEJ-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.34
Rot. Bonds1

About buta-1,3-dien-1-amine;prop-2-enenitrile

buta-1,3-dien-1-amine;prop-2-enenitrile (PubChem CID 160554693) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is buta-1,3-dien-1-amine;prop-2-enenitrile.

Molecular Properties

Compound Namebuta-1,3-dien-1-amine;prop-2-enenitrile
PubChem CID160554693
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Namebuta-1,3-dien-1-amine;prop-2-enenitrile
SMILESC=CC#N.C=CC=CN
InChIInChI=1S/C4H7N.C3H3N/c1-2-3-4-5;1-2-3-4/h2-4H,1,5H2;2H,1H2
InChIKeyQYNHXQOUGZJQEJ-UHFFFAOYSA-N
XLogP1.34
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-dien-1-amine;prop-2-enenitrile?
The IUPAC name of buta-1,3-dien-1-amine;prop-2-enenitrile (CID 160554693) is buta-1,3-dien-1-amine;prop-2-enenitrile.
What is the SMILES notation for buta-1,3-dien-1-amine;prop-2-enenitrile?
The canonical SMILES for buta-1,3-dien-1-amine;prop-2-enenitrile is C=CC#N.C=CC=CN.
What is the InChIKey of buta-1,3-dien-1-amine;prop-2-enenitrile?
The InChIKey is QYNHXQOUGZJQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N.C3H3N/c1-2-3-4-5;1-2-3-4/h2-4H,1,5H2;2H,1H2.
What are the key properties of buta-1,3-dien-1-amine;prop-2-enenitrile?
buta-1,3-dien-1-amine;prop-2-enenitrile has a molecular weight of 122.17 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dien-1-amine;prop-2-enenitrile is sourced from PubChem (CID 160554693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).