molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile

C8H11NO2 — CID 175521632

IUPACmolecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile
SMILESC=CC#N.C=CC=CC(=O)O.[H][H]
InChIInChI=1S/C5H6O2.C3H3N.H2/c1-2-3-4-5(6)7;1-2-3-4;/h2-4H,1H2,(H,6,7);2H,1H2;1H
InChIKeyWDSOBMJYNSAZPJ-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.76
Rot. Bonds2

About molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile

molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile (PubChem CID 175521632) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile.

Molecular Properties

Compound Namemolecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile
PubChem CID175521632
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemolecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile
SMILESC=CC#N.C=CC=CC(=O)O.[H][H]
InChIInChI=1S/C5H6O2.C3H3N.H2/c1-2-3-4-5(6)7;1-2-3-4;/h2-4H,1H2,(H,6,7);2H,1H2;1H
InChIKeyWDSOBMJYNSAZPJ-UHFFFAOYSA-N
XLogP1.76
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;buta-1,3-diene;prop-2-enenitrile
CID 160571246
acetic acid;prop-2-enenitrile
CID 87100572
(3E)-penta-1,3-diene;prop-2-enenitrile;prop-2-enoic acid
CID 141247947
ethane-1,2-diamine;bis(penta-2,4-dienoic acid)
CID 175419626
8-cyano-6-methylideneocta-2,4,7-trienoic acid
CID 121248900
acetic acid;butanoic acid;prop-2-enenitrile
CID 87328549
(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
CID 158184372
(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
but-2-enedioic acid;molecular hydrogen
CID 173032424
hexa-2,4-dienedioic acid
CID 310
prop-2-enenitrile;dihydrate
CID 175150408
2-methylidenehexa-3,5-dienoic acid;hydrate
CID 87513549

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile?
The IUPAC name of molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile (CID 175521632) is molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile.
What is the SMILES notation for molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile?
The canonical SMILES for molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile is C=CC#N.C=CC=CC(=O)O.[H][H].
What is the InChIKey of molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile?
The InChIKey is WDSOBMJYNSAZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2.C3H3N.H2/c1-2-3-4-5(6)7;1-2-3-4;/h2-4H,1H2,(H,6,7);2H,1H2;1H.
What are the key properties of molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile?
molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile has a molecular weight of 153.18 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;penta-2,4-dienoic acid;prop-2-enenitrile is sourced from PubChem (CID 175521632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).