methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate

C12H11BrN2O4 — CID 11023882

IUPACmethyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate
SMILESCOC(=O)C(C#N)C(C[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C12H11BrN2O4/c1-19-12(16)9(6-14)10(7-15(17)18)8-4-2-3-5-11(8)13/h2-5,9-10H,7H2,1H3
InChIKeyAYLSZQFIJGZFFW-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.12
Rot. Bonds5

About methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate

methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate (PubChem CID 11023882) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate
PubChem CID11023882
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Namemethyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate
SMILESCOC(=O)C(C#N)C(C[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C12H11BrN2O4/c1-19-12(16)9(6-14)10(7-15(17)18)8-4-2-3-5-11(8)13/h2-5,9-10H,7H2,1H3
InChIKeyAYLSZQFIJGZFFW-UHFFFAOYSA-N
XLogP2.12
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.12
H-Bond Donors ≤ 50
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

diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 15207830
(E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol
CID 102159950
1-bromo-2-[bromo(nitro)methyl]benzene
CID 57117136
dimethyl 2-[(E,2S)-4-(4-bromophenyl)-1-nitrobut-3-en-2-yl]propanedioate
CID 102365596
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
2-(2-bromophenyl)-2-methoxyacetonitrile
CID 66070289
(2R)-2-(2-bromophenyl)-2-methoxyacetic acid
CID 124585261

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate?
The IUPAC name of methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate (CID 11023882) is methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate.
What is the SMILES notation for methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate?
The canonical SMILES for methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate is COC(=O)C(C#N)C(C[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate?
The InChIKey is AYLSZQFIJGZFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-19-12(16)9(6-14)10(7-15(17)18)8-4-2-3-5-11(8)13/h2-5,9-10H,7H2,1H3.
What are the key properties of methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate?
methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate has a molecular weight of 327.13 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate is sourced from PubChem (CID 11023882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).