(Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate

C9H5BrNO4- — CID 6931856

IUPAC(Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C([O-])/C=C(\Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6BrNO4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-5H,(H,12,13)/p-1/b8-5-
InChIKeyXKZDUCREGROOCM-YVMONPNESA-M
MW271.05 g/mol
LogP1.08
Rot. Bonds3

About (Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate

(Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 6931856) has the molecular formula C9H5BrNO4- and a molecular weight of 271.05 g/mol. Its IUPAC name is (Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate
PubChem CID6931856
Molecular FormulaC9H5BrNO4-
Molecular Weight271.05 g/mol
Exact Mass269.94
IUPAC Name(Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C([O-])/C=C(\Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6BrNO4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-5H,(H,12,13)/p-1/b8-5-
InChIKeyXKZDUCREGROOCM-YVMONPNESA-M
XLogP1.08
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.05
LogP ≤ 51.08
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

1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
4-nitrobenzoate;vanadium
CID 172712620
4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 911021
4-(4-nitrobenzoyl)benzoate
CID 6943506
N-formyl-4-nitrobenzamide
CID 12550339
(Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid
CID 19910829
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
2-[(Z)-2-bromo-2-(4-nitrophenyl)ethenyl]-1,3-dithiane
CID 169086167
3-(2-ethylidenehydrazinyl)-2-methyl-1-(4-nitrophenyl)prop-2-en-1-one
CID 131886609
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
cesium;hydride;4-nitrobenzoic acid
CID 174438488
ethane;1-(4-nitrophenyl)ethanone
CID 172597016

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate (CID 6931856) is (Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate is O=C([O-])/C=C(\Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is XKZDUCREGROOCM-YVMONPNESA-M. The full InChI is InChI=1S/C9H6BrNO4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-5H,(H,12,13)/p-1/b8-5-.
What are the key properties of (Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate?
(Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 271.05 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6931856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).