3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one

C15H9BrClNO3 — CID 3291711

IUPAC3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Br)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9BrClNO3/c16-12-3-1-2-10(8-12)4-7-15(19)11-5-6-13(17)14(9-11)18(20)21/h1-9H
InChIKeyWUORBEWHTWWIJL-UHFFFAOYSA-N
MW366.60 g/mol
LogP4.91
Rot. Bonds4

About 3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one

3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one (PubChem CID 3291711) has the molecular formula C15H9BrClNO3 and a molecular weight of 366.60 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
PubChem CID3291711
Molecular FormulaC15H9BrClNO3
Molecular Weight366.60 g/mol
Exact Mass364.95
IUPAC Name3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Br)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H9BrClNO3/c16-12-3-1-2-10(8-12)4-7-15(19)11-5-6-13(17)14(9-11)18(20)21/h1-9H
InChIKeyWUORBEWHTWWIJL-UHFFFAOYSA-N
XLogP4.91
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4644642
2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 42992343
(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
CID 53376429
3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 67164663
3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 52643830
(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 19551069
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 4811033
4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 60603947
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid
CID 172714776

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one (CID 3291711) is 3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1cccc(Br)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is WUORBEWHTWWIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO3/c16-12-3-1-2-10(8-12)4-7-15(19)11-5-6-13(17)14(9-11)18(20)21/h1-9H.
What are the key properties of 3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 366.60 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 3291711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).