methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate

C10H8BrNO4 — CID 175313586

IUPACmethyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrNO4/c1-16-10(13)6-5-7-8(11)3-2-4-9(7)12(14)15/h2-6H,1H3
InChIKeyMSWKJEIXNFYOJI-UHFFFAOYSA-N
MW286.08 g/mol
LogP2.54
Rot. Bonds3

About methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate

methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate (PubChem CID 175313586) has the molecular formula C10H8BrNO4 and a molecular weight of 286.08 g/mol. Its IUPAC name is methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate
PubChem CID175313586
Molecular FormulaC10H8BrNO4
Molecular Weight286.08 g/mol
Exact Mass284.96
IUPAC Namemethyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrNO4/c1-16-10(13)6-5-7-8(11)3-2-4-9(7)12(14)15/h2-6H,1H3
InChIKeyMSWKJEIXNFYOJI-UHFFFAOYSA-N
XLogP2.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.08
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate 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

methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
methyl (E)-3-(2-bromo-6-fluorophenyl)prop-2-enoate
CID 131239793
methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
CID 18433472
methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate
CID 156868383
ethyl (E)-3-(2-methylselanyl-6-nitrophenyl)prop-2-enoate
CID 135051832
ethyl (E)-3-(2-fluoro-6-nitrophenyl)prop-2-enoate
CID 163353636
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
diethyl 2-[(2-bromo-6-nitrophenyl)methylidene]propanedioate
CID 167510740
methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
CID 85167112
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
dimethyl (E,4Z)-4-[(2-nitrophenyl)hydrazinylidene]pent-2-enedioate
CID 27001647

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate (CID 175313586) is methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate is COC(=O)C=Cc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate?
The InChIKey is MSWKJEIXNFYOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO4/c1-16-10(13)6-5-7-8(11)3-2-4-9(7)12(14)15/h2-6H,1H3.
What are the key properties of methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate?
methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate has a molecular weight of 286.08 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 175313586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).