butyl(formyl)carbamic acid

C6H11NO3 — CID 21444761

IUPACbutyl(formyl)carbamic acid
SMILESCCCCN(C=O)C(=O)O
InChIInChI=1S/C6H11NO3/c1-2-3-4-7(5-8)6(9)10/h5H,2-4H2,1H3,(H,9,10)
InChIKeyKSYIHBBBDWJNIM-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.92
Rot. Bonds4

About butyl(formyl)carbamic acid

butyl(formyl)carbamic acid (PubChem CID 21444761) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is butyl(formyl)carbamic acid.

Molecular Properties

Compound Namebutyl(formyl)carbamic acid
PubChem CID21444761
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Namebutyl(formyl)carbamic acid
SMILESCCCCN(C=O)C(=O)O
InChIInChI=1S/C6H11NO3/c1-2-3-4-7(5-8)6(9)10/h5H,2-4H2,1H3,(H,9,10)
InChIKeyKSYIHBBBDWJNIM-UHFFFAOYSA-N
XLogP0.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl(formyl)carbamic acid?
The IUPAC name of butyl(formyl)carbamic acid (CID 21444761) is butyl(formyl)carbamic acid.
What is the SMILES notation for butyl(formyl)carbamic acid?
The canonical SMILES for butyl(formyl)carbamic acid is CCCCN(C=O)C(=O)O.
What is the InChIKey of butyl(formyl)carbamic acid?
The InChIKey is KSYIHBBBDWJNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-2-3-4-7(5-8)6(9)10/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of butyl(formyl)carbamic acid?
butyl(formyl)carbamic acid has a molecular weight of 145.16 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(formyl)carbamic acid is sourced from PubChem (CID 21444761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).