3-isocyanatopropyl penta-2,4-dienoate

C9H11NO3 — CID 54283185

IUPAC3-isocyanatopropyl penta-2,4-dienoate
SMILESC=CC=CC(=O)OCCCN=C=O
InChIInChI=1S/C9H11NO3/c1-2-3-5-9(12)13-7-4-6-10-8-11/h2-3,5H,1,4,6-7H2
InChIKeyRSFPNHFXQHFPBK-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.00
Rot. Bonds6

About 3-isocyanatopropyl penta-2,4-dienoate

3-isocyanatopropyl penta-2,4-dienoate (PubChem CID 54283185) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-isocyanatopropyl penta-2,4-dienoate.

Molecular Properties

Compound Name3-isocyanatopropyl penta-2,4-dienoate
PubChem CID54283185
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-isocyanatopropyl penta-2,4-dienoate
SMILESC=CC=CC(=O)OCCCN=C=O
InChIInChI=1S/C9H11NO3/c1-2-3-5-9(12)13-7-4-6-10-8-11/h2-3,5H,1,4,6-7H2
InChIKeyRSFPNHFXQHFPBK-UHFFFAOYSA-N
XLogP1.00
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-isocyanatopropyl penta-2,4-dienoate 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

4-isocyanatobutyl (E)-but-2-enoate
CID 87560127
5-isocyanatopentyl (E)-but-2-enoate
CID 87826834
2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
CID 129107800
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
2-(2-isocyanatoethoxy)ethyl (E)-but-2-enoate
CID 90352979
propyl hepta-2,4,6-trienoate
CID 91134520
dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate
CID 174752395
3-nitrosopropyl prop-2-enoate
CID 88958376
4-isocyanatobutyl 2-methylpropanoate
CID 163727175
1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 159664397
bis(4,4-dihydroxybutyl) (E)-but-2-enedioate
CID 88609107

Frequently Asked Questions

What is the IUPAC name of 3-isocyanatopropyl penta-2,4-dienoate?
The IUPAC name of 3-isocyanatopropyl penta-2,4-dienoate (CID 54283185) is 3-isocyanatopropyl penta-2,4-dienoate.
What is the SMILES notation for 3-isocyanatopropyl penta-2,4-dienoate?
The canonical SMILES for 3-isocyanatopropyl penta-2,4-dienoate is C=CC=CC(=O)OCCCN=C=O.
What is the InChIKey of 3-isocyanatopropyl penta-2,4-dienoate?
The InChIKey is RSFPNHFXQHFPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-3-5-9(12)13-7-4-6-10-8-11/h2-3,5H,1,4,6-7H2.
What are the key properties of 3-isocyanatopropyl penta-2,4-dienoate?
3-isocyanatopropyl penta-2,4-dienoate has a molecular weight of 181.19 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatopropyl penta-2,4-dienoate is sourced from PubChem (CID 54283185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).