propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate

C10H11BrN2O4 — CID 116656691

IUPACpropan-2-yl N-(4-bromo-3-nitrophenyl)carbamate
SMILESCC(C)OC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O4/c1-6(2)17-10(14)12-7-3-4-8(11)9(5-7)13(15)16/h3-6H,1-2H3,(H,12,14)
InChIKeyACAAUFYWYQRVSW-UHFFFAOYSA-N
MW303.11 g/mol
LogP3.31
Rot. Bonds3

About propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate

propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate (PubChem CID 116656691) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(4-bromo-3-nitrophenyl)carbamate
PubChem CID116656691
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Namepropan-2-yl N-(4-bromo-3-nitrophenyl)carbamate
SMILESCC(C)OC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O4/c1-6(2)17-10(14)12-7-3-4-8(11)9(5-7)13(15)16/h3-6H,1-2H3,(H,12,14)
InChIKeyACAAUFYWYQRVSW-UHFFFAOYSA-N
XLogP3.31
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 53.31
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

methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
propan-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 107812713
N-(4-bromo-3-nitrophenyl)-2-chloropropanamide
CID 79768319
2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 79767782
N-(4-bromo-3-nitrophenyl)-2-ethoxyacetamide
CID 79767714
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
N-(4-bromo-3-nitrophenyl)-2-methyl-2-(methylamino)propanamide
CID 79768002
4-bromo-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 7761382
propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate
CID 166513639
N-(4-bromo-3-nitrophenyl)-5-(methylamino)pyridine-2-carboxamide
CID 104641755
4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
N-(4-bromo-3-nitrophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 75440008

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate?
The IUPAC name of propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate (CID 116656691) is propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate.
What is the SMILES notation for propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate?
The canonical SMILES for propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate is CC(C)OC(=O)Nc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate?
The InChIKey is ACAAUFYWYQRVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-6(2)17-10(14)12-7-3-4-8(11)9(5-7)13(15)16/h3-6H,1-2H3,(H,12,14).
What are the key properties of propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate?
propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate has a molecular weight of 303.11 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate is sourced from PubChem (CID 116656691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).