(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one

C16H12BrNO4 — CID 9447952

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO4/c1-22-16-9-7-12(17)10-11(16)6-8-15(19)13-4-2-3-5-14(13)18(20)21/h2-10H,1H3/b8-6+
InChIKeyAFCDWEGHUPHDOE-SOFGYWHQSA-N
MW362.18 g/mol
LogP4.26
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one

(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 9447952) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID9447952
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO4/c1-22-16-9-7-12(17)10-11(16)6-8-15(19)13-4-2-3-5-14(13)18(20)21/h2-10H,1H3/b8-6+
InChIKeyAFCDWEGHUPHDOE-SOFGYWHQSA-N
XLogP4.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 54.26
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

(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561012
(E)-3-(4-bromo-2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447988
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 17342602
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
3-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3616856
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
CID 17358447
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540764
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447993
(E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447990
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one (CID 9447952) is (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one is COc1ccc(Br)cc1/C=C/C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is AFCDWEGHUPHDOE-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H12BrNO4/c1-22-16-9-7-12(17)10-11(16)6-8-15(19)13-4-2-3-5-14(13)18(20)21/h2-10H,1H3/b8-6+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 362.18 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 9447952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).