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

C11H12BrNO4 — CID 18383999

IUPACmethyl 3-(3-bromophenyl)-2-nitrobutanoate
SMILESCOC(=O)C(C(C)c1cccc(Br)c1)[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-7(8-4-3-5-9(12)6-8)10(13(15)16)11(14)17-2/h3-7,10H,1-2H3
InChIKeyNGNJMAUIFFOCDZ-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.37
Rot. Bonds4

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

methyl 3-(3-bromophenyl)-2-nitrobutanoate (PubChem CID 18383999) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)-2-nitrobutanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)-2-nitrobutanoate
PubChem CID18383999
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Namemethyl 3-(3-bromophenyl)-2-nitrobutanoate
SMILESCOC(=O)C(C(C)c1cccc(Br)c1)[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-7(8-4-3-5-9(12)6-8)10(13(15)16)11(14)17-2/h3-7,10H,1-2H3
InChIKeyNGNJMAUIFFOCDZ-UHFFFAOYSA-N
XLogP2.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.37
H-Bond Donors ≤ 50
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'}

Analyze methyl 3-(3-bromophenyl)-2-nitrobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 172861742
CID 172861742
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
methyl 2-(3-bromophenyl)-2-(butan-2-ylamino)acetate
CID 54908509
methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate
CID 175574442
2-(3-bromophenyl)propanehydrazide
CID 116843936
3-(3-bromophenyl)-2-fluorobutanoic acid
CID 130820150
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
2-amino-3-(3-bromophenyl)butan-1-ol
CID 83912819
(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
CID 81376335
methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate
CID 99866381

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)-2-nitrobutanoate?
The IUPAC name of methyl 3-(3-bromophenyl)-2-nitrobutanoate (CID 18383999) is methyl 3-(3-bromophenyl)-2-nitrobutanoate.
What is the SMILES notation for methyl 3-(3-bromophenyl)-2-nitrobutanoate?
The canonical SMILES for methyl 3-(3-bromophenyl)-2-nitrobutanoate is COC(=O)C(C(C)c1cccc(Br)c1)[N+](=O)[O-].
What is the InChIKey of methyl 3-(3-bromophenyl)-2-nitrobutanoate?
The InChIKey is NGNJMAUIFFOCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-7(8-4-3-5-9(12)6-8)10(13(15)16)11(14)17-2/h3-7,10H,1-2H3.
What are the key properties of methyl 3-(3-bromophenyl)-2-nitrobutanoate?
methyl 3-(3-bromophenyl)-2-nitrobutanoate has a molecular weight of 302.12 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)-2-nitrobutanoate is sourced from PubChem (CID 18383999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).