2-isocyanohexanedioic acid

C7H9NO4 — CID 70674090

IUPAC2-isocyanohexanedioic acid
SMILES[C-]#[N+]C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C7H9NO4/c1-8-5(7(11)12)3-2-4-6(9)10/h5H,2-4H2,(H,9,10)(H,11,12)
InChIKeyRNTUIUOQHSTLCE-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.61
Rot. Bonds5

About 2-isocyanohexanedioic acid

2-isocyanohexanedioic acid (PubChem CID 70674090) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 2-isocyanohexanedioic acid.

Molecular Properties

Compound Name2-isocyanohexanedioic acid
PubChem CID70674090
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name2-isocyanohexanedioic acid
SMILES[C-]#[N+]C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C7H9NO4/c1-8-5(7(11)12)3-2-4-6(9)10/h5H,2-4H2,(H,9,10)(H,11,12)
InChIKeyRNTUIUOQHSTLCE-UHFFFAOYSA-N
XLogP0.61
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-isocyanohexanoic acid
CID 20568078
5,5-dibromopentanoic acid
CID 54289064
5-[(4-carboxy-1-isocyanobutyl)diazenyl]-5-isocyanopentanoic acid
CID 87189778
6,6-dibromohexanoic acid
CID 87666257
2-(bromomethyl)hexanedioic acid
CID 18533041
5,5-dihydroxypentanoic acid
CID 57194054
5-isocyanopentanoic acid
CID 21280306
2-(3-hydroxypropyl)hexanedioic acid
CID 22731110
disodium;2-aminohexanedioic acid;hydride
CID 174674537
5-ethyldecanedioic acid
CID 54495296
hexane-1,2,3,6-tetracarboxylic acid
CID 57214817
2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid
CID 169227887

Frequently Asked Questions

What is the IUPAC name of 2-isocyanohexanedioic acid?
The IUPAC name of 2-isocyanohexanedioic acid (CID 70674090) is 2-isocyanohexanedioic acid.
What is the SMILES notation for 2-isocyanohexanedioic acid?
The canonical SMILES for 2-isocyanohexanedioic acid is [C-]#[N+]C(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-isocyanohexanedioic acid?
The InChIKey is RNTUIUOQHSTLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-8-5(7(11)12)3-2-4-6(9)10/h5H,2-4H2,(H,9,10)(H,11,12).
What are the key properties of 2-isocyanohexanedioic acid?
2-isocyanohexanedioic acid has a molecular weight of 171.15 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanohexanedioic acid is sourced from PubChem (CID 70674090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).