[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C19H15ClN2O6 — CID 2097287

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CC1
InChIInChI=1S/C19H15ClN2O6/c20-15-8-5-11(9-16(15)22(26)27)18(24)13-3-1-2-4-14(13)19(25)28-10-17(23)21-12-6-7-12/h1-5,8-9,12H,6-7,10H2,(H,21,23)
InChIKeyRUHKUMNBAQATRC-UHFFFAOYSA-N
MW402.79 g/mol
LogP2.91
Rot. Bonds7

About [2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2097287) has the molecular formula C19H15ClN2O6 and a molecular weight of 402.79 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2097287
Molecular FormulaC19H15ClN2O6
Molecular Weight402.79 g/mol
Exact Mass402.06
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CC1
InChIInChI=1S/C19H15ClN2O6/c20-15-8-5-11(9-16(15)22(26)27)18(24)13-3-1-2-4-14(13)19(25)28-10-17(23)21-12-6-7-12/h1-5,8-9,12H,6-7,10H2,(H,21,23)
InChIKeyRUHKUMNBAQATRC-UHFFFAOYSA-N
XLogP2.91
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-(3-Cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2350847
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2402478
[2-(Methylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405263
[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405965
2-Oxo-2-(propylamino)ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2407399
2-[(4-Chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester
CID 3904314
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4234768
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2376915
[2-(Cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2391082
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2412928
[2-(4-Chloro-3-nitrophenyl)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 2170433

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2097287) is [2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is RUHKUMNBAQATRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O6/c20-15-8-5-11(9-16(15)22(26)27)18(24)13-3-1-2-4-14(13)19(25)28-10-17(23)21-12-6-7-12/h1-5,8-9,12H,6-7,10H2,(H,21,23).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 402.79 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2097287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).