3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide

C11H14BrN3O3 — CID 103620231

IUPAC3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
SMILESCC(C)(CNc1ccc(Br)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H14BrN3O3/c1-11(2,10(13)16)6-14-8-4-3-7(12)5-9(8)15(17)18/h3-5,14H,6H2,1-2H3,(H2,13,16)
InChIKeyPGGSLQMHCTVODZ-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.28
Rot. Bonds5

About 3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide

3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide (PubChem CID 103620231) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
PubChem CID103620231
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
SMILESCC(C)(CNc1ccc(Br)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H14BrN3O3/c1-11(2,10(13)16)6-14-8-4-3-7(12)5-9(8)15(17)18/h3-5,14H,6H2,1-2H3,(H2,13,16)
InChIKeyPGGSLQMHCTVODZ-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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)-2,2-dimethylpropanamide
CID 60507711
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
3-(4-bromo-2-nitroanilino)-3-methylbutanamide
CID 114142968
3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol
CID 104858469
(4-bromo-2-nitrophenyl)urea
CID 54074030
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-N-methyl-4-nitrobenzamide
CID 106277693
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide
CID 103823299
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide?
The IUPAC name of 3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide (CID 103620231) is 3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide?
The canonical SMILES for 3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide is CC(C)(CNc1ccc(Br)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide?
The InChIKey is PGGSLQMHCTVODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-11(2,10(13)16)6-14-8-4-3-7(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)-2,2-dimethylpropanamide?
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide has a molecular weight of 316.16 g/mol, XLogP of 2.28, 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)-2,2-dimethylpropanamide is sourced from PubChem (CID 103620231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).