2-isocyanato-3-methylhexanoic acid

C8H13NO3 — CID 57123669

IUPAC2-isocyanato-3-methylhexanoic acid
SMILESCCCC(C)C(N=C=O)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-6(2)7(8(11)12)9-5-10/h6-7H,3-4H2,1-2H3,(H,11,12)
InChIKeyCZDCLOXBEGEAIS-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.21
Rot. Bonds5

About 2-isocyanato-3-methylhexanoic acid

2-isocyanato-3-methylhexanoic acid (PubChem CID 57123669) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-isocyanato-3-methylhexanoic acid.

Molecular Properties

Compound Name2-isocyanato-3-methylhexanoic acid
PubChem CID57123669
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-isocyanato-3-methylhexanoic acid
SMILESCCCC(C)C(N=C=O)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-6(2)7(8(11)12)9-5-10/h6-7H,3-4H2,1-2H3,(H,11,12)
InChIKeyCZDCLOXBEGEAIS-UHFFFAOYSA-N
XLogP1.21
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.21
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'}

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Related Compounds

(2S,3S)-2-isocyanato-3-methylpentanoic acid
CID 57457763
4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid;hydrochloride
CID 54599482
4,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 409206
(2S,4R)-2-azido-4-methylhexanoic acid
CID 12016927
2-Isocyanatohexanoic acid
CID 19961301
2,6-Diisocyanato-2-methylhexanoic acid
CID 20272214
2-Isocyanato-3-methylpentanoic acid
CID 21709322
2-Isocyanato-4-methylpentanoic acid
CID 22036659
2-Ethyl-2,6-diisocyanatohexanoic acid
CID 23048630
2,6-Diisocyanato-2-(1-isocyanatoethyl)hexanoic acid
CID 23166624
2-Isocyanato-4-methylheptanoic acid
CID 53411176
2-Ethyl-2-isocyanato-4-methylpentanoic acid
CID 53446053

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-methylhexanoic acid?
The IUPAC name of 2-isocyanato-3-methylhexanoic acid (CID 57123669) is 2-isocyanato-3-methylhexanoic acid.
What is the SMILES notation for 2-isocyanato-3-methylhexanoic acid?
The canonical SMILES for 2-isocyanato-3-methylhexanoic acid is CCCC(C)C(N=C=O)C(=O)O.
What is the InChIKey of 2-isocyanato-3-methylhexanoic acid?
The InChIKey is CZDCLOXBEGEAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-6(2)7(8(11)12)9-5-10/h6-7H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-isocyanato-3-methylhexanoic acid?
2-isocyanato-3-methylhexanoic acid has a molecular weight of 171.20 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-methylhexanoic acid is sourced from PubChem (CID 57123669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).