3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol

C11H15BrN2O3 — CID 113251660

IUPAC3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
SMILESCC(C)(CCO)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O3/c1-11(2,5-6-15)13-9-4-3-8(12)7-10(9)14(16)17/h3-4,7,13,15H,5-6H2,1-2H3
InChIKeyWEIVRMQKVIIFJG-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.93
Rot. Bonds5

About 3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol

3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol (PubChem CID 113251660) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
PubChem CID113251660
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
SMILESCC(C)(CCO)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O3/c1-11(2,5-6-15)13-9-4-3-8(12)7-10(9)14(16)17/h3-4,7,13,15H,5-6H2,1-2H3
InChIKeyWEIVRMQKVIIFJG-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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

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3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
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3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
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3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol
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2-(4-iodo-2-nitroanilino)-2-methylpropan-1-ol
CID 66064486
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3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol
CID 115886083
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CID 174629646

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol?
The IUPAC name of 3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol (CID 113251660) is 3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol.
What is the SMILES notation for 3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol?
The canonical SMILES for 3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol is CC(C)(CCO)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol?
The InChIKey is WEIVRMQKVIIFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-11(2,5-6-15)13-9-4-3-8(12)7-10(9)14(16)17/h3-4,7,13,15H,5-6H2,1-2H3.
What are the key properties of 3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol?
3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol has a molecular weight of 303.16 g/mol, XLogP of 2.93, 5 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)-3-methylbutan-1-ol is sourced from PubChem (CID 113251660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).