hexylidenecarbamic acid

C7H13NO2 — CID 57318107

IUPAChexylidenecarbamic acid
SMILESCCCCCC=NC(=O)O
InChIInChI=1S/C7H13NO2/c1-2-3-4-5-6-8-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyKRZFALKLTYTXHD-UHFFFAOYSA-N
MW143.19 g/mol
LogP2.32
Rot. Bonds4

About hexylidenecarbamic acid

hexylidenecarbamic acid (PubChem CID 57318107) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is hexylidenecarbamic acid.

Molecular Properties

Compound Namehexylidenecarbamic acid
PubChem CID57318107
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namehexylidenecarbamic acid
SMILESCCCCCC=NC(=O)O
InChIInChI=1S/C7H13NO2/c1-2-3-4-5-6-8-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyKRZFALKLTYTXHD-UHFFFAOYSA-N
XLogP2.32
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexylidenecarbamic acid?
The IUPAC name of hexylidenecarbamic acid (CID 57318107) is hexylidenecarbamic acid.
What is the SMILES notation for hexylidenecarbamic acid?
The canonical SMILES for hexylidenecarbamic acid is CCCCCC=NC(=O)O.
What is the InChIKey of hexylidenecarbamic acid?
The InChIKey is KRZFALKLTYTXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-3-4-5-6-8-7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of hexylidenecarbamic acid?
hexylidenecarbamic acid has a molecular weight of 143.19 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexylidenecarbamic acid is sourced from PubChem (CID 57318107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).