methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate

C16H14ClN3O5 — CID 60578817

IUPACmethyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClN3O5/c1-19(16(22)25-2)12-6-4-11(5-7-12)18-15(21)13-9-10(17)3-8-14(13)20(23)24/h3-9H,1-2H3,(H,18,21)
InChIKeyOBOPKSPXMDFTMV-UHFFFAOYSA-N
MW363.76 g/mol
LogP3.70
Rot. Bonds4

About methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate

methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate (PubChem CID 60578817) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate
PubChem CID60578817
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Namemethyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClN3O5/c1-19(16(22)25-2)12-6-4-11(5-7-12)18-15(21)13-9-10(17)3-8-14(13)20(23)24/h3-9H,1-2H3,(H,18,21)
InChIKeyOBOPKSPXMDFTMV-UHFFFAOYSA-N
XLogP3.70
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.70
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-chloro-N-[4-[4-[(5-chloro-2-nitrobenzoyl)amino]phenoxy]phenyl]-2-nitrobenzamide
CID 4605334
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 1358921
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863
5-chloro-N-(3,4-difluorophenyl)-2-nitrobenzamide
CID 3462912
5-chloro-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684275
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2554112
5-chloro-N-(4-ethoxy-3-methoxyphenyl)-2-nitrobenzamide
CID 8530810
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-nitrobenzamide
CID 38327882
N-acetyl-5-chloro-2-nitrobenzamide
CID 61216177
methyl N-[4-[(4-bromo-2-fluorobenzoyl)amino]phenyl]-N-methylcarbamate
CID 60578589

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate (CID 60578817) is methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate is COC(=O)N(C)c1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate?
The InChIKey is OBOPKSPXMDFTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-19(16(22)25-2)12-6-4-11(5-7-12)18-15(21)13-9-10(17)3-8-14(13)20(23)24/h3-9H,1-2H3,(H,18,21).
What are the key properties of methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate?
methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate has a molecular weight of 363.76 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(5-chloro-2-nitrobenzoyl)amino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 60578817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).