2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C13H13ClN2O5 — CID 18285898

IUPAC2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESC=C(C)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN2O5/c1-8(2)7-21-12(17)6-15-13(18)9-3-4-10(14)11(5-9)16(19)20/h3-5H,1,6-7H2,2H3,(H,15,18)
InChIKeyXPGCJSRQNCHEKQ-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.10
Rot. Bonds6

About 2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 18285898) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is 2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID18285898
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESC=C(C)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN2O5/c1-8(2)7-21-12(17)6-15-13(18)9-3-4-10(14)11(5-9)16(19)20/h3-5H,1,6-7H2,2H3,(H,15,18)
InChIKeyXPGCJSRQNCHEKQ-UHFFFAOYSA-N
XLogP2.10
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.10
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-(diethylamino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877103
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877239
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712
2-(4-methoxyphenyl)ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877242
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 46791490

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of 2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 18285898) is 2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for 2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for 2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is C=C(C)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is XPGCJSRQNCHEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-8(2)7-21-12(17)6-15-13(18)9-3-4-10(14)11(5-9)16(19)20/h3-5H,1,6-7H2,2H3,(H,15,18).
What are the key properties of 2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 312.71 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 18285898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).