3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid

C15H10BrNO4 — CID 54296204

IUPAC3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10BrNO4/c16-11-7-5-10(6-8-11)9-13(15(18)19)12-3-1-2-4-14(12)17(20)21/h1-9H,(H,18,19)
InChIKeySAYXCCIXKQYVAF-UHFFFAOYSA-N
MW348.15 g/mol
LogP3.98
Rot. Bonds4

About 3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid

3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid (PubChem CID 54296204) has the molecular formula C15H10BrNO4 and a molecular weight of 348.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid
PubChem CID54296204
Molecular FormulaC15H10BrNO4
Molecular Weight348.15 g/mol
Exact Mass346.98
IUPAC Name3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C(=Cc1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10BrNO4/c16-11-7-5-10(6-8-11)9-13(15(18)19)12-3-1-2-4-14(12)17(20)21/h1-9H,(H,18,19)
InChIKeySAYXCCIXKQYVAF-UHFFFAOYSA-N
XLogP3.98
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
CID 2752885
benzene;2-nitrobenzoic acid
CID 19891435
2-(2-methylphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 3469700
2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid
CID 69448159
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 54099002
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
sodium;hydride;2-nitrobenzoic acid
CID 173210089
(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 6508920
(Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 5370433
1-[(E)-2-(4-bromophenyl)-2-phenylethenyl]-4-nitrobenzene
CID 67496997

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid (CID 54296204) is 3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid is O=C(O)C(=Cc1ccc(Br)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid?
The InChIKey is SAYXCCIXKQYVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO4/c16-11-7-5-10(6-8-11)9-13(15(18)19)12-3-1-2-4-14(12)17(20)21/h1-9H,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid?
3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid has a molecular weight of 348.15 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 54296204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).