(4-bromo-2-nitroanilino) 2,2-dimethylpropanoate

C11H13BrN2O4 — CID 174629646

IUPAC(4-bromo-2-nitroanilino) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-11(2,3)10(15)18-13-8-5-4-7(12)6-9(8)14(16)17/h4-6,13H,1-3H3
InChIKeyGPGQLZCPTAIIAZ-UHFFFAOYSA-N
MW317.14 g/mol
LogP3.27
Rot. Bonds3

About (4-bromo-2-nitroanilino) 2,2-dimethylpropanoate

(4-bromo-2-nitroanilino) 2,2-dimethylpropanoate (PubChem CID 174629646) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is (4-bromo-2-nitroanilino) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-bromo-2-nitroanilino) 2,2-dimethylpropanoate
PubChem CID174629646
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name(4-bromo-2-nitroanilino) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ONc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-11(2,3)10(15)18-13-8-5-4-7(12)6-9(8)14(16)17/h4-6,13H,1-3H3
InChIKeyGPGQLZCPTAIIAZ-UHFFFAOYSA-N
XLogP3.27
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
4-bromo-2-nitro-N-(trifluoromethoxy)aniline
CID 77134429
3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 103952450
N-(4-bromo-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604592
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
2-amino-N-(4-bromo-2-nitrophenyl)propanamide
CID 43711578
3-(4-bromo-2-nitroanilino)-3-methylbutanamide
CID 114142968
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
(4-bromo-2-nitrophenyl)urea
CID 54074030
3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
CID 113251660
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
(2R)-N-(4-bromo-2-nitrophenyl)-2-methoxypropanamide
CID 177353774

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-nitroanilino) 2,2-dimethylpropanoate?
The IUPAC name of (4-bromo-2-nitroanilino) 2,2-dimethylpropanoate (CID 174629646) is (4-bromo-2-nitroanilino) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-bromo-2-nitroanilino) 2,2-dimethylpropanoate?
The canonical SMILES for (4-bromo-2-nitroanilino) 2,2-dimethylpropanoate is CC(C)(C)C(=O)ONc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (4-bromo-2-nitroanilino) 2,2-dimethylpropanoate?
The InChIKey is GPGQLZCPTAIIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-11(2,3)10(15)18-13-8-5-4-7(12)6-9(8)14(16)17/h4-6,13H,1-3H3.
What are the key properties of (4-bromo-2-nitroanilino) 2,2-dimethylpropanoate?
(4-bromo-2-nitroanilino) 2,2-dimethylpropanoate has a molecular weight of 317.14 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-nitroanilino) 2,2-dimethylpropanoate is sourced from PubChem (CID 174629646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).