3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol

C11H15BrN2O3 — CID 81410959

IUPAC3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15BrN2O3/c1-11(2,7-15)6-13-8-3-4-9(12)10(5-8)14(16)17/h3-5,13,15H,6-7H2,1-2H3
InChIKeyDFIDXGXFXYJJKL-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.79
Rot. Bonds5

About 3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol

3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol (PubChem CID 81410959) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol
PubChem CID81410959
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15BrN2O3/c1-11(2,7-15)6-13-8-3-4-9(12)10(5-8)14(16)17/h3-5,13,15H,6-7H2,1-2H3
InChIKeyDFIDXGXFXYJJKL-UHFFFAOYSA-N
XLogP2.79
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.79
H-Bond Donors ≤ 52
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

4-bromo-3-nitro-N-prop-2-ynylaniline
CID 79767607
N-(4-bromo-3-nitrophenyl)-2-methyl-2-(methylamino)propanamide
CID 79768002
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol
CID 106145258
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106148897
3-(4-bromoanilino)-2,2-dimethylpropan-1-ol
CID 81414174
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
2-[(4-chloro-3-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81413214
4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-nitroaniline
CID 79767299

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol (CID 81410959) is 3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol?
The InChIKey is DFIDXGXFXYJJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-11(2,7-15)6-13-8-3-4-9(12)10(5-8)14(16)17/h3-5,13,15H,6-7H2,1-2H3.
What are the key properties of 3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol?
3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol has a molecular weight of 303.16 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 81410959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).