3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol

C12H17BrN2O3 — CID 103952450

IUPAC3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-11(2,12(3,4)16)14-9-6-5-8(13)7-10(9)15(17)18/h5-7,14,16H,1-4H3
InChIKeyJYHGIGMMDVEZGY-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.32
Rot. Bonds4

About 3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol

3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol (PubChem CID 103952450) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
PubChem CID103952450
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-11(2,12(3,4)16)14-9-6-5-8(13)7-10(9)15(17)18/h5-7,14,16H,1-4H3
InChIKeyJYHGIGMMDVEZGY-UHFFFAOYSA-N
XLogP3.32
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.32
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

3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185290
3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
CID 113251660
3-(4-bromo-2-nitroanilino)-3-methylbutanamide
CID 114142968
3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol
CID 103768359
3-(5-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185345
(4-bromo-2-nitroanilino) 2,2-dimethylpropanoate
CID 174629646
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
4-bromo-2-nitro-N-(trifluoromethoxy)aniline
CID 77134429
4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline
CID 53443200
(4-bromo-2-nitrophenyl)urea
CID 54074030
N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline
CID 63462521
N-(4-bromo-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604592

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol (CID 103952450) is 3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol?
The InChIKey is JYHGIGMMDVEZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-11(2,12(3,4)16)14-9-6-5-8(13)7-10(9)15(17)18/h5-7,14,16H,1-4H3.
What are the key properties of 3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol?
3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol has a molecular weight of 317.18 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 103952450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).