methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate

C11H13BrN2O4 — CID 91647493

IUPACmethyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Nc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-11(2,10(15)18-3)13-8-6-7(12)4-5-9(8)14(16)17/h4-6,13H,1-3H3
InChIKeyWNPPBFZMLBWOKL-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.72
Rot. Bonds4

About methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate

methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate (PubChem CID 91647493) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate
PubChem CID91647493
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Namemethyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Nc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-11(2,10(15)18-3)13-8-6-7(12)4-5-9(8)14(16)17/h4-6,13H,1-3H3
InChIKeyWNPPBFZMLBWOKL-UHFFFAOYSA-N
XLogP2.72
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.72
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

methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate
CID 126645197
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
CID 115714898
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
(4-bromo-2-nitroanilino) 2,2-dimethylpropanoate
CID 174629646
2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430104
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 103952450
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate?
The IUPAC name of methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate (CID 91647493) is methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate?
The canonical SMILES for methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate is COC(=O)C(C)(C)Nc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate?
The InChIKey is WNPPBFZMLBWOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-11(2,10(15)18-3)13-8-6-7(12)4-5-9(8)14(16)17/h4-6,13H,1-3H3.
What are the key properties of methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate?
methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate has a molecular weight of 317.14 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate is sourced from PubChem (CID 91647493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).