methyl N-(4-bromo-3-nitrophenyl)carbamate

C8H7BrN2O4 — CID 116656693

IUPACmethyl N-(4-bromo-3-nitrophenyl)carbamate
SMILESCOC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7BrN2O4/c1-15-8(12)10-5-2-3-6(9)7(4-5)11(13)14/h2-4H,1H3,(H,10,12)
InChIKeyCEMDOANYGAZYLA-UHFFFAOYSA-N
MW275.06 g/mol
LogP2.54
Rot. Bonds2

About methyl N-(4-bromo-3-nitrophenyl)carbamate

methyl N-(4-bromo-3-nitrophenyl)carbamate (PubChem CID 116656693) has the molecular formula C8H7BrN2O4 and a molecular weight of 275.06 g/mol. Its IUPAC name is methyl N-(4-bromo-3-nitrophenyl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-bromo-3-nitrophenyl)carbamate
PubChem CID116656693
Molecular FormulaC8H7BrN2O4
Molecular Weight275.06 g/mol
Exact Mass273.96
IUPAC Namemethyl N-(4-bromo-3-nitrophenyl)carbamate
SMILESCOC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7BrN2O4/c1-15-8(12)10-5-2-3-6(9)7(4-5)11(13)14/h2-4H,1H3,(H,10,12)
InChIKeyCEMDOANYGAZYLA-UHFFFAOYSA-N
XLogP2.54
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656691
N-(4-bromo-3-nitrophenyl)-2-chloropropanamide
CID 79768319
N-(4-bromo-3-nitrophenyl)-2-ethoxyacetamide
CID 79767714
N-(4-bromo-3-nitrophenyl)-2-methyl-2-(methylamino)propanamide
CID 79768002
N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide
CID 79767470
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid
CID 79767512
N-(4-bromo-3-nitrophenyl)-5-(methylamino)pyridine-2-carboxamide
CID 104641755
2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 79767782
N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 75440008
N-(4-bromo-3-nitrophenyl)-4-fluoro-2-methylbenzamide
CID 115883996
methyl N-(4-bromo-3-fluorophenyl)carbamate;molecular iodine
CID 159991921

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-bromo-3-nitrophenyl)carbamate?
The IUPAC name of methyl N-(4-bromo-3-nitrophenyl)carbamate (CID 116656693) is methyl N-(4-bromo-3-nitrophenyl)carbamate.
What is the SMILES notation for methyl N-(4-bromo-3-nitrophenyl)carbamate?
The canonical SMILES for methyl N-(4-bromo-3-nitrophenyl)carbamate is COC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of methyl N-(4-bromo-3-nitrophenyl)carbamate?
The InChIKey is CEMDOANYGAZYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O4/c1-15-8(12)10-5-2-3-6(9)7(4-5)11(13)14/h2-4H,1H3,(H,10,12).
What are the key properties of methyl N-(4-bromo-3-nitrophenyl)carbamate?
methyl N-(4-bromo-3-nitrophenyl)carbamate has a molecular weight of 275.06 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-bromo-3-nitrophenyl)carbamate is sourced from PubChem (CID 116656693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).