formyl(propan-2-yl)carbamic acid

C5H9NO3 — CID 21444878

IUPACformyl(propan-2-yl)carbamic acid
SMILESCC(C)N(C=O)C(=O)O
InChIInChI=1S/C5H9NO3/c1-4(2)6(3-7)5(8)9/h3-4H,1-2H3,(H,8,9)
InChIKeyBTNMWVFQEJOLBO-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.53
Rot. Bonds2

About formyl(propan-2-yl)carbamic acid

formyl(propan-2-yl)carbamic acid (PubChem CID 21444878) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is formyl(propan-2-yl)carbamic acid.

Molecular Properties

Compound Nameformyl(propan-2-yl)carbamic acid
PubChem CID21444878
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Nameformyl(propan-2-yl)carbamic acid
SMILESCC(C)N(C=O)C(=O)O
InChIInChI=1S/C5H9NO3/c1-4(2)6(3-7)5(8)9/h3-4H,1-2H3,(H,8,9)
InChIKeyBTNMWVFQEJOLBO-UHFFFAOYSA-N
XLogP0.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.53
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 formyl(propan-2-yl)carbamic acid?
The IUPAC name of formyl(propan-2-yl)carbamic acid (CID 21444878) is formyl(propan-2-yl)carbamic acid.
What is the SMILES notation for formyl(propan-2-yl)carbamic acid?
The canonical SMILES for formyl(propan-2-yl)carbamic acid is CC(C)N(C=O)C(=O)O.
What is the InChIKey of formyl(propan-2-yl)carbamic acid?
The InChIKey is BTNMWVFQEJOLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-4(2)6(3-7)5(8)9/h3-4H,1-2H3,(H,8,9).
What are the key properties of formyl(propan-2-yl)carbamic acid?
formyl(propan-2-yl)carbamic acid has a molecular weight of 131.13 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formyl(propan-2-yl)carbamic acid is sourced from PubChem (CID 21444878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).