[chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

C9H9ClNO4P — CID 175109184

IUPAC[chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCCC(=O)ON(Cl)P=O.c1ccc2c(c1)O2
InChIInChI=1S/C6H4O.C3H5ClNO3P/c1-2-4-6-5(3-1)7-6;1-2-3(6)8-5(4)9-7/h1-4H;2H2,1H3
InChIKeyGVXJWUUPDRKDQU-UHFFFAOYSA-N
MW261.60 g/mol
LogP3.31
Rot. Bonds3

About [chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

[chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 175109184) has the molecular formula C9H9ClNO4P and a molecular weight of 261.60 g/mol. Its IUPAC name is [chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name[chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID175109184
Molecular FormulaC9H9ClNO4P
Molecular Weight261.60 g/mol
Exact Mass261.00
IUPAC Name[chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCCC(=O)ON(Cl)P=O.c1ccc2c(c1)O2
InChIInChI=1S/C6H4O.C3H5ClNO3P/c1-2-4-6-5(3-1)7-6;1-2-3(6)8-5(4)9-7/h1-4H;2H2,1H3
InChIKeyGVXJWUUPDRKDQU-UHFFFAOYSA-N
XLogP3.31
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.60
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenyl propionate
CID 12497
Phenylpropionate monohydrochloride
CID 18360910
Phenyl propionate dihydrate
CID 129711918
Phenyl valerate hydrochloride
CID 129778234
(2-Phosphanylphenyl) propanoate
CID 134890910
phenyl (E)-hex-3-enoate
CID 20268850
Acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21184216
phenyl (E)-pent-3-enoate
CID 21282405
Acetyl acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21941698
(3-Ethoxy-3-oxopropyl)-(3-ethoxyphenyl)-oxophosphanium
CID 22375143
Methane;phenyl propanoate
CID 22395577
Phenyl pent-3-enoate
CID 54183188

Frequently Asked Questions

What is the IUPAC name of [chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of [chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 175109184) is [chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for [chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for [chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is CCC(=O)ON(Cl)P=O.c1ccc2c(c1)O2.
What is the InChIKey of [chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is GVXJWUUPDRKDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O.C3H5ClNO3P/c1-2-4-6-5(3-1)7-6;1-2-3(6)8-5(4)9-7/h1-4H;2H2,1H3.
What are the key properties of [chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
[chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 261.60 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 175109184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).