(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one

C16H12BrNO3 — CID 141235888

IUPAC(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cc([N+](=O)[O-])ccc2Br)cc1
InChIInChI=1S/C16H12BrNO3/c1-11-2-4-12(5-3-11)6-9-16(19)14-10-13(18(20)21)7-8-15(14)17/h2-10H,1H3/b9-6+
InChIKeyPRMPWTSQRINQAZ-RMKNXTFCSA-N
MW346.18 g/mol
LogP4.56
Rot. Bonds4

About (E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 141235888) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is (E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID141235888
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cc([N+](=O)[O-])ccc2Br)cc1
InChIInChI=1S/C16H12BrNO3/c1-11-2-4-12(5-3-11)6-9-16(19)14-10-13(18(20)21)7-8-15(14)17/h2-10H,1H3/b9-6+
InChIKeyPRMPWTSQRINQAZ-RMKNXTFCSA-N
XLogP4.56
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.56
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

3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(E)-3-(4-chlorophenyl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 6081182
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate
CID 7346874
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 23629010
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
4-methyl-N-[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 11742969
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
1-(2-bromo-5-methylphenyl)-2-(4-nitrophenyl)ethanone
CID 81110987

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one (CID 141235888) is (E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2cc([N+](=O)[O-])ccc2Br)cc1.
What is the InChIKey of (E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is PRMPWTSQRINQAZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-11-2-4-12(5-3-11)6-9-16(19)14-10-13(18(20)21)7-8-15(14)17/h2-10H,1H3/b9-6+.
What are the key properties of (E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 346.18 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 141235888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).