4-isocyanatohexanoic acid

C7H11NO3 — CID 87061372

IUPAC4-isocyanatohexanoic acid
SMILESCCC(CCC(=O)O)N=C=O
InChIInChI=1S/C7H11NO3/c1-2-6(8-5-9)3-4-7(10)11/h6H,2-4H2,1H3,(H,10,11)
InChIKeyPIJNYLFLTOXUAF-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.97
Rot. Bonds5

About 4-isocyanatohexanoic acid

4-isocyanatohexanoic acid (PubChem CID 87061372) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-isocyanatohexanoic acid.

Molecular Properties

Compound Name4-isocyanatohexanoic acid
PubChem CID87061372
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name4-isocyanatohexanoic acid
SMILESCCC(CCC(=O)O)N=C=O
InChIInChI=1S/C7H11NO3/c1-2-6(8-5-9)3-4-7(10)11/h6H,2-4H2,1H3,(H,10,11)
InChIKeyPIJNYLFLTOXUAF-UHFFFAOYSA-N
XLogP0.97
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-isocyanatohexanoic 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

5,9-diisocyanatononanoic acid
CID 88800623
11-isocyanatododecanoic acid
CID 21452299
10-isocyanatoundecanoic acid;hydrochloride
CID 88827021
(4S)-4-hydroxyhexanoic acid
CID 14057564
3-ethylhexanedioic acid
CID 18477236
(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
4-(bromomethyl)hexanoic acid
CID 88737518
4,6-dihydroxyoctanoic acid
CID 137380619
1-ethenoxy-2-isocyanatobutane
CID 19010669
4,6-diamino-5-oxooctanoic acid
CID 87431132
(4R)-4-(dimethylamino)pentanoic acid
CID 92669584
4-(dimethylamino)pentanoic acid
CID 18442969

Frequently Asked Questions

What is the IUPAC name of 4-isocyanatohexanoic acid?
The IUPAC name of 4-isocyanatohexanoic acid (CID 87061372) is 4-isocyanatohexanoic acid.
What is the SMILES notation for 4-isocyanatohexanoic acid?
The canonical SMILES for 4-isocyanatohexanoic acid is CCC(CCC(=O)O)N=C=O.
What is the InChIKey of 4-isocyanatohexanoic acid?
The InChIKey is PIJNYLFLTOXUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-2-6(8-5-9)3-4-7(10)11/h6H,2-4H2,1H3,(H,10,11).
What are the key properties of 4-isocyanatohexanoic acid?
4-isocyanatohexanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatohexanoic acid is sourced from PubChem (CID 87061372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).