[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate

C12H13ClN2O3 — CID 2571579

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H13ClN2O3/c1-2-5-15-11(16)7-18-12(17)8-3-4-9(13)10(14)6-8/h2-4,6H,1,5,7,14H2,(H,15,16)
InChIKeyMISJFHPMDUNLDP-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.38
Rot. Bonds5

About [2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate (PubChem CID 2571579) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate
PubChem CID2571579
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H13ClN2O3/c1-2-5-15-11(16)7-18-12(17)8-3-4-9(13)10(14)6-8/h2-4,6H,1,5,7,14H2,(H,15,16)
InChIKeyMISJFHPMDUNLDP-UHFFFAOYSA-N
XLogP1.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 3-amino-4-chlorobenzoate
CID 9079285
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968009
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7765030
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate
CID 2628119

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate (CID 2571579) is [2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate is C=CCNC(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is MISJFHPMDUNLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-2-5-15-11(16)7-18-12(17)8-3-4-9(13)10(14)6-8/h2-4,6H,1,5,7,14H2,(H,15,16).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate has a molecular weight of 268.70 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2571579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).