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

C17H15BrN2O5 — CID 26555341

IUPACmethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C)Cc2ccccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15BrN2O5/c1-19(10-11-5-3-4-6-15(11)18)16(21)12-7-13(17(22)25-2)9-14(8-12)20(23)24/h3-9H,10H2,1-2H3
InChIKeyVXVLZOPMGTUIMW-UHFFFAOYSA-N
MW407.22 g/mol
LogP3.42
Rot. Bonds5

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

methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate (PubChem CID 26555341) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
PubChem CID26555341
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC Namemethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C)Cc2ccccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15BrN2O5/c1-19(10-11-5-3-4-6-15(11)18)16(21)12-7-13(17(22)25-2)9-14(8-12)20(23)24/h3-9H,10H2,1-2H3
InChIKeyVXVLZOPMGTUIMW-UHFFFAOYSA-N
XLogP3.42
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 53.42
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

N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242
ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 31215241
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
CID 9372535
N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 31215613
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
methyl 6-[(2-bromophenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate
CID 32812277
N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-3,5-dinitrobenzamide
CID 26896533
methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate
CID 27447823
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
N-[(2-bromophenyl)methyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 34867078
N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide
CID 103955411
3-bromo-N-[(2-bromophenyl)methyl]-N,4-dimethylbenzamide
CID 81472236

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate (CID 26555341) is methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N(C)Cc2ccccc2Br)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is VXVLZOPMGTUIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O5/c1-19(10-11-5-3-4-6-15(11)18)16(21)12-7-13(17(22)25-2)9-14(8-12)20(23)24/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate?
methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 407.22 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 26555341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).