penta-1,3-dienylcarbamic acid

C6H9NO2 — CID 152746421

IUPACpenta-1,3-dienylcarbamic acid
SMILESCC=CC=CNC(=O)O
InChIInChI=1S/C6H9NO2/c1-2-3-4-5-7-6(8)9/h2-5,7H,1H3,(H,8,9)
InChIKeyIDIDWHAWAYZKNY-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.34
Rot. Bonds2

About penta-1,3-dienylcarbamic acid

penta-1,3-dienylcarbamic acid (PubChem CID 152746421) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is penta-1,3-dienylcarbamic acid.

Molecular Properties

Compound Namepenta-1,3-dienylcarbamic acid
PubChem CID152746421
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namepenta-1,3-dienylcarbamic acid
SMILESCC=CC=CNC(=O)O
InChIInChI=1S/C6H9NO2/c1-2-3-4-5-7-6(8)9/h2-5,7H,1H3,(H,8,9)
InChIKeyIDIDWHAWAYZKNY-UHFFFAOYSA-N
XLogP1.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze penta-1,3-dienylcarbamic acid 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

[(1E,3Z,5E)-6-fluorohepta-1,3,5-trienyl]carbamic acid
CID 89343489
methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate
CID 5368703
[(1E)-buta-1,3-dienyl]carbamic acid
CID 12546496
[(1E)-3-methylbuta-1,3-dienyl]carbamic acid
CID 19958283
[(1E,3E)-penta-1,3-dienyl]carbamic acid
CID 19958296
methyl N-[(1E)-buta-1,3-dienyl]carbamate
CID 20384403
[(E)-hex-1-enyl]carbamic acid
CID 20463357
[(E)-prop-1-enyl]carbamic acid
CID 22997249
Buta-1,3-dienylcarbamic acid
CID 54488847
Methyl penta-1,3-dien-1-ylcarbamate
CID 71365364
Hex-1-enylcarbamic acid
CID 73708058
methyl N-buta-1,3-dienylcarbamate
CID 86218211

Frequently Asked Questions

What is the IUPAC name of penta-1,3-dienylcarbamic acid?
The IUPAC name of penta-1,3-dienylcarbamic acid (CID 152746421) is penta-1,3-dienylcarbamic acid.
What is the SMILES notation for penta-1,3-dienylcarbamic acid?
The canonical SMILES for penta-1,3-dienylcarbamic acid is CC=CC=CNC(=O)O.
What is the InChIKey of penta-1,3-dienylcarbamic acid?
The InChIKey is IDIDWHAWAYZKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-3-4-5-7-6(8)9/h2-5,7H,1H3,(H,8,9).
What are the key properties of penta-1,3-dienylcarbamic acid?
penta-1,3-dienylcarbamic acid has a molecular weight of 127.14 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,3-dienylcarbamic acid is sourced from PubChem (CID 152746421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).