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

C15H10BrNO3 — CID 4811006

IUPAC1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H10BrNO3/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17(19)20/h1-10H
InChIKeyBODCINYEZOFNQO-UHFFFAOYSA-N
MW332.15 g/mol
LogP4.25
Rot. Bonds4

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

1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 4811006) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID4811006
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Name1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H10BrNO3/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17(19)20/h1-10H
InChIKeyBODCINYEZOFNQO-UHFFFAOYSA-N
XLogP4.25
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 54.25
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

4-bromo-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 26912181
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009
4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide
CID 92652533
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 67164663
(E)-1-(5-bromothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8833211
2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555409
3-(2-aminophenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 68666739
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
2-[[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474474
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one (CID 4811006) is 1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is BODCINYEZOFNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17(19)20/h1-10H.
What are the key properties of 1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one?
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 332.15 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4811006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).