[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate

C12H11ClN2O5 — CID 2631093

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
SMILESC=CCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H11ClN2O5/c1-2-5-14-11(16)7-20-12(17)9-6-8(15(18)19)3-4-10(9)13/h2-4,6H,1,5,7H2,(H,14,16)
InChIKeyCNVNMVVKNFHDEC-UHFFFAOYSA-N
MW298.68 g/mol
LogP1.71
Rot. Bonds6

About [2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2631093) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
PubChem CID2631093
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
SMILESC=CCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H11ClN2O5/c1-2-5-14-11(16)7-20-12(17)9-6-8(15(18)19)3-4-10(9)13/h2-4,6H,1,5,7H2,(H,14,16)
InChIKeyCNVNMVVKNFHDEC-UHFFFAOYSA-N
XLogP1.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
2-chloro-5-nitro-N-prop-2-enylbenzamide
CID 2390073
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 46790449
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
2-(2-chloro-4-nitrophenoxy)-N-prop-2-enylacetamide
CID 3314376
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 46629733
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813713
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813387

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate (CID 2631093) is [2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate is C=CCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is CNVNMVVKNFHDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c1-2-5-14-11(16)7-20-12(17)9-6-8(15(18)19)3-4-10(9)13/h2-4,6H,1,5,7H2,(H,14,16).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 298.68 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2631093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).