[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate

C18H15ClN2O7 — CID 7813713

IUPAC[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H15ClN2O7/c1-27-17(23)12-4-2-11(3-5-12)9-20-16(22)10-28-18(24)14-8-13(21(25)26)6-7-15(14)19/h2-8H,9-10H2,1H3,(H,20,22)
InChIKeyAIRCQQCCBCARQR-UHFFFAOYSA-N
MW406.78 g/mol
LogP2.51
Rot. Bonds7

About [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 7813713) has the molecular formula C18H15ClN2O7 and a molecular weight of 406.78 g/mol. Its IUPAC name is [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID7813713
Molecular FormulaC18H15ClN2O7
Molecular Weight406.78 g/mol
Exact Mass406.06
IUPAC Name[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H15ClN2O7/c1-27-17(23)12-4-2-11(3-5-12)9-20-16(22)10-28-18(24)14-8-13(21(25)26)6-7-15(14)19/h2-8H,9-10H2,1H3,(H,20,22)
InChIKeyAIRCQQCCBCARQR-UHFFFAOYSA-N
XLogP2.51
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 46790449
methyl 4-[[[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7812348
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-nitrobenzoate
CID 7834709
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616869
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796124
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 7813713) is [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate is COC(=O)c1ccc(CNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is AIRCQQCCBCARQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O7/c1-27-17(23)12-4-2-11(3-5-12)9-20-16(22)10-28-18(24)14-8-13(21(25)26)6-7-15(14)19/h2-8H,9-10H2,1H3,(H,20,22).
What are the key properties of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 406.78 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 7813713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).