3-(4-bromo-2-nitroanilino)-3-methylbutanamide

C11H14BrN3O3 — CID 114142968

IUPAC3-(4-bromo-2-nitroanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O3/c1-11(2,6-10(13)16)14-8-4-3-7(12)5-9(8)15(17)18/h3-5,14H,6H2,1-2H3,(H2,13,16)
InChIKeyWSTAKEBPFCWVIH-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.42
Rot. Bonds5

About 3-(4-bromo-2-nitroanilino)-3-methylbutanamide

3-(4-bromo-2-nitroanilino)-3-methylbutanamide (PubChem CID 114142968) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-(4-bromo-2-nitroanilino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(4-bromo-2-nitroanilino)-3-methylbutanamide
PubChem CID114142968
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name3-(4-bromo-2-nitroanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O3/c1-11(2,6-10(13)16)14-8-4-3-7(12)5-9(8)15(17)18/h3-5,14H,6H2,1-2H3,(H2,13,16)
InChIKeyWSTAKEBPFCWVIH-UHFFFAOYSA-N
XLogP2.42
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.42
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-(2,4-dinitroanilino)-3-methylbutanamide
CID 106097340
3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
CID 113251660
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-4-nitrobenzoic acid
CID 106096887
3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 103952450
3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
CID 114142934
3-(4-bromo-2-nitroanilino)-3-methylpentan-1-ol
CID 103768359
(4-bromo-2-nitrophenyl)urea
CID 54074030
4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
CID 106096925
3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide
CID 106097201
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339
3-(4-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 64700001

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitroanilino)-3-methylbutanamide?
The IUPAC name of 3-(4-bromo-2-nitroanilino)-3-methylbutanamide (CID 114142968) is 3-(4-bromo-2-nitroanilino)-3-methylbutanamide.
What is the SMILES notation for 3-(4-bromo-2-nitroanilino)-3-methylbutanamide?
The canonical SMILES for 3-(4-bromo-2-nitroanilino)-3-methylbutanamide is CC(C)(CC(N)=O)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-2-nitroanilino)-3-methylbutanamide?
The InChIKey is WSTAKEBPFCWVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-11(2,6-10(13)16)14-8-4-3-7(12)5-9(8)15(17)18/h3-5,14H,6H2,1-2H3,(H2,13,16).
What are the key properties of 3-(4-bromo-2-nitroanilino)-3-methylbutanamide?
3-(4-bromo-2-nitroanilino)-3-methylbutanamide has a molecular weight of 316.16 g/mol, XLogP of 2.42, 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-methylbutanamide is sourced from PubChem (CID 114142968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).