methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate

C11H13BrN2O4 — CID 129386364

IUPACmethyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-7(11(15)18-2)6-13-9-5-8(12)3-4-10(9)14(16)17/h3-5,7,13H,6H2,1-2H3/t7-/m1/s1
InChIKeyRKYUSTVUDPUFHO-SSDOTTSWSA-N
MW317.14 g/mol
LogP2.58
Rot. Bonds5

About methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate

methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate (PubChem CID 129386364) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
PubChem CID129386364
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Namemethyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-7(11(15)18-2)6-13-9-5-8(12)3-4-10(9)14(16)17/h3-5,7,13H,6H2,1-2H3/t7-/m1/s1
InChIKeyRKYUSTVUDPUFHO-SSDOTTSWSA-N
XLogP2.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.58
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

3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
methyl (2R)-3-(2-amino-5-bromoanilino)-2-methylpropanoate
CID 129386301
1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
CID 133388869
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263323
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
CID 61051644
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal
CID 163211562
methyl 2-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 91647493

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate (CID 129386364) is methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate is COC(=O)[C@H](C)CNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate?
The InChIKey is RKYUSTVUDPUFHO-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-7(11(15)18-2)6-13-9-5-8(12)3-4-10(9)14(16)17/h3-5,7,13H,6H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate?
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate has a molecular weight of 317.14 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate is sourced from PubChem (CID 129386364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).