buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile

C12H17N — CID 159248921

IUPACbuta-1,3-diene;penta-1,3-diene;prop-2-enenitrile
SMILESC=CC#N.C=CC=C.C=CC=CC
InChIInChI=1S/C5H8.C4H6.C3H3N/c1-3-5-4-2;1-3-4-2;1-2-3-4/h3-5H,1H2,2H3;3-4H,1-2H2;2H,1H2
InChIKeyKVAOZJFLNVOERS-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.80
Rot. Bonds2

About buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile

buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile (PubChem CID 159248921) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile.

Molecular Properties

Compound Namebuta-1,3-diene;penta-1,3-diene;prop-2-enenitrile
PubChem CID159248921
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Namebuta-1,3-diene;penta-1,3-diene;prop-2-enenitrile
SMILESC=CC#N.C=CC=C.C=CC=CC
InChIInChI=1S/C5H8.C4H6.C3H3N/c1-3-5-4-2;1-3-4-2;1-2-3-4/h3-5H,1H2,2H3;3-4H,1-2H2;2H,1H2
InChIKeyKVAOZJFLNVOERS-UHFFFAOYSA-N
XLogP3.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid
CID 141247947
(3E)-penta-1,3-diene
CID 71777643
(3E)-penta-1,3-diene;hydrochloride
CID 87892930
(3E)-penta-1,3-diene;titanium(2+)
CID 22149558
methylsilane;penta-1,3-diene
CID 157171521
penta-1,3-diene;zirconium(2+);dichloride
CID 172770091
prop-2-enenitrile;dihydrate
CID 175150408
carbanide;penta-1,3-diene;titanium(4+);trifluoride
CID 161466579
buta-1,3-dien-1-amine;prop-2-enenitrile
CID 160554693
2-methylpropane;penta-1,3-diene;propa-1,2-diene
CID 174874906
methanol;prop-2-enenitrile
CID 19700097
CID 163776931
CID 163776931

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile?
The IUPAC name of buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile (CID 159248921) is buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile.
What is the SMILES notation for buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile?
The canonical SMILES for buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile is C=CC#N.C=CC=C.C=CC=CC.
What is the InChIKey of buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile?
The InChIKey is KVAOZJFLNVOERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C4H6.C3H3N/c1-3-5-4-2;1-3-4-2;1-2-3-4/h3-5H,1H2,2H3;3-4H,1-2H2;2H,1H2.
What are the key properties of buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile?
buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile has a molecular weight of 175.27 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile is sourced from PubChem (CID 159248921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).