ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate

C18H18N2O5 — CID 27665787

IUPACethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-3-25-18(22)15-9-14(10-16(11-15)20(23)24)17(21)19(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3
InChIKeyVBQGCSRZVQSYIQ-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.04
Rot. Bonds6

About ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate

ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate (PubChem CID 27665787) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
PubChem CID27665787
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-3-25-18(22)15-9-14(10-16(11-15)20(23)24)17(21)19(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3
InChIKeyVBQGCSRZVQSYIQ-UHFFFAOYSA-N
XLogP3.04
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.04
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

ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate
CID 18283426
ethyl 3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 27795448
ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 31215241
3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 41198475
ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
CID 18190788
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
CID 53317265
N-[(3-chlorophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 27795250
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
N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
CID 4633771
methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 26555341

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate (CID 27665787) is ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N(C)Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is VBQGCSRZVQSYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-3-25-18(22)15-9-14(10-16(11-15)20(23)24)17(21)19(2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 342.35 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 27665787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).