ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate

C17H16ClN3O6 — CID 29183038

IUPACethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16ClN3O6/c1-2-26-17(23)20-11-4-3-5-13(8-11)27-10-16(22)19-12-6-7-14(18)15(9-12)21(24)25/h3-9H,2,10H2,1H3,(H,19,22)(H,20,23)
InChIKeyOPLXWGVDPSLDMM-UHFFFAOYSA-N
MW393.78 g/mol
LogP3.83
Rot. Bonds7

About ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate

ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate (PubChem CID 29183038) has the molecular formula C17H16ClN3O6 and a molecular weight of 393.78 g/mol. Its IUPAC name is ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate
PubChem CID29183038
Molecular FormulaC17H16ClN3O6
Molecular Weight393.78 g/mol
Exact Mass393.07
IUPAC Nameethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16ClN3O6/c1-2-26-17(23)20-11-4-3-5-13(8-11)27-10-16(22)19-12-6-7-14(18)15(9-12)21(24)25/h3-9H,2,10H2,1H3,(H,19,22)(H,20,23)
InChIKeyOPLXWGVDPSLDMM-UHFFFAOYSA-N
XLogP3.83
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 53.83
H-Bond Donors ≤ 52
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

N-(4-chloro-3-nitrophenyl)-2-(3,4-difluorophenoxy)acetamide
CID 7707047
ethyl N-[3-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]carbamate
CID 35775899
N-(4-chloro-3-nitrophenyl)-2-(4-propylphenoxy)acetamide
CID 19173108
2-(3-chlorophenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 26696782
N-(4-chloro-3-nitrophenyl)-2-(4-iodophenoxy)acetamide
CID 35987063
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198
methyl 2-[4-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]acetate
CID 7695259
2-(3-bromophenoxy)-N-(4-methyl-3-nitrophenyl)acetamide
CID 23966900
ethyl N-[3-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]carbamate
CID 30011225
ethyl 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate
CID 46401688
2-(2-bromo-4-methylphenoxy)-N-(4-chloro-3-nitrophenyl)acetamide
CID 1185944

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate (CID 29183038) is ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate is CCOC(=O)Nc1cccc(OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate?
The InChIKey is OPLXWGVDPSLDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O6/c1-2-26-17(23)20-11-4-3-5-13(8-11)27-10-16(22)19-12-6-7-14(18)15(9-12)21(24)25/h3-9H,2,10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate?
ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate has a molecular weight of 393.78 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[2-(4-chloro-3-nitroanilino)-2-oxoethoxy]phenyl]carbamate is sourced from PubChem (CID 29183038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).