5-isocyanopentanoic acid

C6H9NO2 — CID 21280306

IUPAC5-isocyanopentanoic acid
SMILES[C-]#[N+]CCCCC(=O)O
InChIInChI=1S/C6H9NO2/c1-7-5-3-2-4-6(8)9/h2-5H2,(H,8,9)
InChIKeySXTQZFBMJOQGEE-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.16
Rot. Bonds4

About 5-isocyanopentanoic acid

5-isocyanopentanoic acid (PubChem CID 21280306) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 5-isocyanopentanoic acid.

Molecular Properties

Compound Name5-isocyanopentanoic acid
PubChem CID21280306
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name5-isocyanopentanoic acid
SMILES[C-]#[N+]CCCCC(=O)O
InChIInChI=1S/C6H9NO2/c1-7-5-3-2-4-6(8)9/h2-5H2,(H,8,9)
InChIKeySXTQZFBMJOQGEE-UHFFFAOYSA-N
XLogP1.16
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
azane;hexanedioic acid
CID 14323449
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
octanedioic acid;zinc
CID 87285694

Frequently Asked Questions

What is the IUPAC name of 5-isocyanopentanoic acid?
The IUPAC name of 5-isocyanopentanoic acid (CID 21280306) is 5-isocyanopentanoic acid.
What is the SMILES notation for 5-isocyanopentanoic acid?
The canonical SMILES for 5-isocyanopentanoic acid is [C-]#[N+]CCCCC(=O)O.
What is the InChIKey of 5-isocyanopentanoic acid?
The InChIKey is SXTQZFBMJOQGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-7-5-3-2-4-6(8)9/h2-5H2,(H,8,9).
What are the key properties of 5-isocyanopentanoic acid?
5-isocyanopentanoic acid has a molecular weight of 127.14 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanopentanoic acid is sourced from PubChem (CID 21280306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).