ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate

C11H10BrNO4 — CID 75299981

IUPACethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO4/c1-2-17-11(14)10(13(15)16)7-8-3-5-9(12)6-4-8/h3-7H,2H2,1H3
InChIKeyZBQHHABAEMBGCT-UHFFFAOYSA-N
MW300.11 g/mol
LogP2.63
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate

ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate (PubChem CID 75299981) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate
PubChem CID75299981
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Nameethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO4/c1-2-17-11(14)10(13(15)16)7-8-3-5-9(12)6-4-8/h3-7H,2H2,1H3
InChIKeyZBQHHABAEMBGCT-UHFFFAOYSA-N
XLogP2.63
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.63
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'}

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Related Compounds

ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate
CID 121220146
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
ethyl (Z)-3-(10-methoxyanthracen-9-yl)-2-nitroprop-2-enoate
CID 15880254
ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate
CID 11043669
ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate
CID 46184019
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
ethyl (Z)-3-(4-bromo-2-methoxyanilino)-2-nitroprop-2-enoate
CID 146279109
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate (CID 75299981) is ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate is CCOC(=O)C(=Cc1ccc(Br)cc1)[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate?
The InChIKey is ZBQHHABAEMBGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c1-2-17-11(14)10(13(15)16)7-8-3-5-9(12)6-4-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate?
ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate has a molecular weight of 300.11 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate is sourced from PubChem (CID 75299981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).