methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate

C10H8BrNO4 — CID 143223645

IUPACmethyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(/C=C\Br)c1
InChIInChI=1S/C10H8BrNO4/c1-16-10(13)8-2-3-9(12(14)15)7(6-8)4-5-11/h2-6H,1H3/b5-4-
InChIKeyBOLRJLNOHNEFHQ-PLNGDYQASA-N
MW286.08 g/mol
LogP2.75
Rot. Bonds3

About methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate

methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate (PubChem CID 143223645) has the molecular formula C10H8BrNO4 and a molecular weight of 286.08 g/mol. Its IUPAC name is methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
PubChem CID143223645
Molecular FormulaC10H8BrNO4
Molecular Weight286.08 g/mol
Exact Mass284.96
IUPAC Namemethyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(/C=C\Br)c1
InChIInChI=1S/C10H8BrNO4/c1-16-10(13)8-2-3-9(12(14)15)7(6-8)4-5-11/h2-6H,1H3/b5-4-
InChIKeyBOLRJLNOHNEFHQ-PLNGDYQASA-N
XLogP2.75
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 ≤ 52.75
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'}

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Related Compounds

methyl 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate
CID 145358422
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086
methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
CID 95035028
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate
CID 90486703

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate?
The IUPAC name of methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate (CID 143223645) is methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(/C=C\Br)c1.
What is the InChIKey of methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate?
The InChIKey is BOLRJLNOHNEFHQ-PLNGDYQASA-N. The full InChI is InChI=1S/C10H8BrNO4/c1-16-10(13)8-2-3-9(12(14)15)7(6-8)4-5-11/h2-6H,1H3/b5-4-.
What are the key properties of methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate?
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate has a molecular weight of 286.08 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate is sourced from PubChem (CID 143223645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).