prop-2-enylcarbamic acid;hydrate

C4H9NO3 — CID 173458484

IUPACprop-2-enylcarbamic acid;hydrate
SMILESC=CCNC(=O)O.O
InChIInChI=1S/C4H7NO2.H2O/c1-2-3-5-4(6)7;/h2,5H,1,3H2,(H,6,7);1H2
InChIKeyAHWCTWHOAWSOMH-UHFFFAOYSA-N
MW119.12 g/mol
LogP-0.38
Rot. Bonds2

About prop-2-enylcarbamic acid;hydrate

prop-2-enylcarbamic acid;hydrate (PubChem CID 173458484) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is prop-2-enylcarbamic acid;hydrate.

Molecular Properties

Compound Nameprop-2-enylcarbamic acid;hydrate
PubChem CID173458484
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Nameprop-2-enylcarbamic acid;hydrate
SMILESC=CCNC(=O)O.O
InChIInChI=1S/C4H7NO2.H2O/c1-2-3-5-4(6)7;/h2,5H,1,3H2,(H,6,7);1H2
InChIKeyAHWCTWHOAWSOMH-UHFFFAOYSA-N
XLogP-0.38
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methanethiol;prop-2-enylcarbamic acid
CID 175464551
4-hydroxy-2-methylidenebutanamide;prop-2-enylcarbamic acid
CID 87552237
(Z)-2-hydroxy-N-prop-2-enylbut-2-enamide
CID 87714172
4-oxo-4-(prop-2-enylamino)butanoic acid
CID 5157666
N-prop-2-enyl(113C)but-3-enamide
CID 173349564
molybdenum;hexakis(N-prop-2-enylcarbamothioate)
CID 173070392
bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 175928809
ethane;N-prop-2-enylprop-2-enamide
CID 142535548
2-hydroxy-N,N'-bis(prop-2-enyl)propanediamide
CID 59934483
N-(prop-2-enylcarbamoyl)formamide
CID 87901285
ethenol;N-prop-2-enylprop-2-enamide
CID 88846304
2-phosphanyl-N-prop-2-enylacetamide
CID 88653876

Frequently Asked Questions

What is the IUPAC name of prop-2-enylcarbamic acid;hydrate?
The IUPAC name of prop-2-enylcarbamic acid;hydrate (CID 173458484) is prop-2-enylcarbamic acid;hydrate.
What is the SMILES notation for prop-2-enylcarbamic acid;hydrate?
The canonical SMILES for prop-2-enylcarbamic acid;hydrate is C=CCNC(=O)O.O.
What is the InChIKey of prop-2-enylcarbamic acid;hydrate?
The InChIKey is AHWCTWHOAWSOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.H2O/c1-2-3-5-4(6)7;/h2,5H,1,3H2,(H,6,7);1H2.
What are the key properties of prop-2-enylcarbamic acid;hydrate?
prop-2-enylcarbamic acid;hydrate has a molecular weight of 119.12 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylcarbamic acid;hydrate is sourced from PubChem (CID 173458484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).