2-isocyanohexanoic acid

C7H11NO2 — CID 20568078

IUPAC2-isocyanohexanoic acid
SMILES[C-]#[N+]C(CCCC)C(=O)O
InChIInChI=1S/C7H11NO2/c1-3-4-5-6(8-2)7(9)10/h6H,3-5H2,1H3,(H,9,10)
InChIKeyIOUOVGMFIBMQHL-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.55
Rot. Bonds4

About 2-isocyanohexanoic acid

2-isocyanohexanoic acid (PubChem CID 20568078) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 2-isocyanohexanoic acid.

Molecular Properties

Compound Name2-isocyanohexanoic acid
PubChem CID20568078
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name2-isocyanohexanoic acid
SMILES[C-]#[N+]C(CCCC)C(=O)O
InChIInChI=1S/C7H11NO2/c1-3-4-5-6(8-2)7(9)10/h6H,3-5H2,1H3,(H,9,10)
InChIKeyIOUOVGMFIBMQHL-UHFFFAOYSA-N
XLogP1.55
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-bromohexanoic acid;ethane
CID 88646283
(2R)-2-hydroxyhexanoic acid
CID 6995511
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
CID 87702087
CID 87702087
azane;2,7-dibutyloctanedioic acid
CID 174821009
carbonic acid;2-hydroxyhexanoic acid
CID 160541051
ethane;2-hydroxyhexanoic acid
CID 20976061
(2R)-2-chlorohexanoic acid
CID 12732681
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522

Frequently Asked Questions

What is the IUPAC name of 2-isocyanohexanoic acid?
The IUPAC name of 2-isocyanohexanoic acid (CID 20568078) is 2-isocyanohexanoic acid.
What is the SMILES notation for 2-isocyanohexanoic acid?
The canonical SMILES for 2-isocyanohexanoic acid is [C-]#[N+]C(CCCC)C(=O)O.
What is the InChIKey of 2-isocyanohexanoic acid?
The InChIKey is IOUOVGMFIBMQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-4-5-6(8-2)7(9)10/h6H,3-5H2,1H3,(H,9,10).
What are the key properties of 2-isocyanohexanoic acid?
2-isocyanohexanoic acid has a molecular weight of 141.17 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanohexanoic acid is sourced from PubChem (CID 20568078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).