acetyl(phosphonooxy)carbamic acid

C3H6NO7P — CID 87547888

IUPACacetyl(phosphonooxy)carbamic acid
SMILESCC(=O)N(OP(=O)(O)O)C(=O)O
InChIInChI=1S/C3H6NO7P/c1-2(5)4(3(6)7)11-12(8,9)10/h1H3,(H,6,7)(H2,8,9,10)
InChIKeyZMJSHRBWURLEEU-UHFFFAOYSA-N
MW199.05 g/mol
LogP-0.46
Rot. Bonds2

About acetyl(phosphonooxy)carbamic acid

acetyl(phosphonooxy)carbamic acid (PubChem CID 87547888) has the molecular formula C3H6NO7P and a molecular weight of 199.05 g/mol. Its IUPAC name is acetyl(phosphonooxy)carbamic acid.

Molecular Properties

Compound Nameacetyl(phosphonooxy)carbamic acid
PubChem CID87547888
Molecular FormulaC3H6NO7P
Molecular Weight199.05 g/mol
Exact Mass198.99
IUPAC Nameacetyl(phosphonooxy)carbamic acid
SMILESCC(=O)N(OP(=O)(O)O)C(=O)O
InChIInChI=1S/C3H6NO7P/c1-2(5)4(3(6)7)11-12(8,9)10/h1H3,(H,6,7)(H2,8,9,10)
InChIKeyZMJSHRBWURLEEU-UHFFFAOYSA-N
XLogP-0.46
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze acetyl(phosphonooxy)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(diacetylamino)oxy-methylphosphinic acid
CID 151941130
(diphosphonooxyamino) dihydrogen phosphate
CID 18405806
acetic acid;phosphono dihydrogen phosphate;phosphoric acid
CID 88733603
calcium;acetic acid;hydrogen phosphate
CID 155194224
acetic acid;cobalt;phosphoric acid
CID 174842184
2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid
CID 172746300
acetic acid;N-[bis(dimethylamino)phosphoryl]-N-methylmethanamine
CID 174794391
trisodium;acetic acid;hydrogen phosphate;chloride
CID 175955143
acetic acid;azane;phosphoric acid;zinc
CID 174918986
potassium;acetic acid;hydride;phosphoric acid
CID 173226797
acetic acid;ruthenium
CID 175502908
lithium;potassium;phosphono acetate
CID 71300541

Frequently Asked Questions

What is the IUPAC name of acetyl(phosphonooxy)carbamic acid?
The IUPAC name of acetyl(phosphonooxy)carbamic acid (CID 87547888) is acetyl(phosphonooxy)carbamic acid.
What is the SMILES notation for acetyl(phosphonooxy)carbamic acid?
The canonical SMILES for acetyl(phosphonooxy)carbamic acid is CC(=O)N(OP(=O)(O)O)C(=O)O.
What is the InChIKey of acetyl(phosphonooxy)carbamic acid?
The InChIKey is ZMJSHRBWURLEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6NO7P/c1-2(5)4(3(6)7)11-12(8,9)10/h1H3,(H,6,7)(H2,8,9,10).
What are the key properties of acetyl(phosphonooxy)carbamic acid?
acetyl(phosphonooxy)carbamic acid has a molecular weight of 199.05 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl(phosphonooxy)carbamic acid is sourced from PubChem (CID 87547888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).