[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C16H13ClN2O5 — CID 2370377

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIInChI=1S/C16H13ClN2O5/c1-18(11-5-3-2-4-6-11)15(20)10-24-16(21)13-9-12(19(22)23)7-8-14(13)17/h2-9H,10H2,1H3
InChIKeyYXUJTGNROCDWJA-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.07
Rot. Bonds5

About [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2370377) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID2370377
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIInChI=1S/C16H13ClN2O5/c1-18(11-5-3-2-4-6-11)15(20)10-24-16(21)13-9-12(19(22)23)7-8-14(13)17/h2-9H,10H2,1H3
InChIKeyYXUJTGNROCDWJA-UHFFFAOYSA-N
XLogP3.07
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18776657
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 27867956
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
2-chloro-N-methyl-4-nitro-N-phenylbenzamide
CID 799115
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35987154
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-amino-4-nitrobenzoate
CID 7149018
[2-(N-methylanilino)-2-oxoethyl] 2-amino-5-hydroxybenzoate
CID 23734119
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7486648
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-chloro-5-nitrobenzoate
CID 7594554
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 2370377) is [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is YXUJTGNROCDWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-18(11-5-3-2-4-6-11)15(20)10-24-16(21)13-9-12(19(22)23)7-8-14(13)17/h2-9H,10H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 348.74 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2370377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).