(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one

C15H9BrClNO3 — CID 19551069

IUPAC(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C15H9BrClNO3/c16-12-3-1-2-11(8-12)15(19)7-4-10-9-13(18(20)21)5-6-14(10)17/h1-9H/b7-4+
InChIKeyAOGNCSOOTURVTO-QPJJXVBHSA-N
MW366.60 g/mol
LogP4.91
Rot. Bonds4

About (E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one

(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one (PubChem CID 19551069) has the molecular formula C15H9BrClNO3 and a molecular weight of 366.60 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
PubChem CID19551069
Molecular FormulaC15H9BrClNO3
Molecular Weight366.60 g/mol
Exact Mass364.95
IUPAC Name(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C15H9BrClNO3/c16-12-3-1-2-11(8-12)15(19)7-4-10-9-13(18(20)21)5-6-14(10)17/h1-9H/b7-4+
InChIKeyAOGNCSOOTURVTO-QPJJXVBHSA-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

(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 67164663
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
(E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 73292084
(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
CID 6187791
3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 3291711
(E)-3-(2-chloro-5-nitrophenyl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544572
(E)-1-(3-bromophenyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551044
4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
CID 154757882
(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
CID 56652756
3-bromo-N-[2-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061358

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one (CID 19551069) is (E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1cccc(Br)c1.
What is the InChIKey of (E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one?
The InChIKey is AOGNCSOOTURVTO-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H9BrClNO3/c16-12-3-1-2-11(8-12)15(19)7-4-10-9-13(18(20)21)5-6-14(10)17/h1-9H/b7-4+.
What are the key properties of (E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one?
(E)-1-(3-bromophenyl)-3-(2-chloro-5-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 (E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19551069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).