ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate

C18H17BrN2O5 — CID 31215241

IUPACethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)Cc2ccccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17BrN2O5/c1-3-26-18(23)14-8-13(9-15(10-14)21(24)25)17(22)20(2)11-12-6-4-5-7-16(12)19/h4-10H,3,11H2,1-2H3
InChIKeyOSIPCTFGSYXFCP-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.81
Rot. Bonds6

About ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate

ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate (PubChem CID 31215241) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
PubChem CID31215241
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC Nameethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)Cc2ccccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17BrN2O5/c1-3-26-18(23)14-8-13(9-15(10-14)21(24)25)17(22)20(2)11-12-6-4-5-7-16(12)19/h4-10H,3,11H2,1-2H3
InChIKeyOSIPCTFGSYXFCP-UHFFFAOYSA-N
XLogP3.81
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.81
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'}

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Related Compounds

methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 26555341
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 27795448
ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
CID 18190788
ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate
CID 18283426
N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 31215613
ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 33286260
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 41198475
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 9438488

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate (CID 31215241) is ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N(C)Cc2ccccc2Br)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is OSIPCTFGSYXFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5/c1-3-26-18(23)14-8-13(9-15(10-14)21(24)25)17(22)20(2)11-12-6-4-5-7-16(12)19/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 421.25 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 31215241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).