1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone

C15H12BrNO3 — CID 61056070

IUPAC1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone
SMILESCc1cc(Br)ccc1C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO3/c1-10-8-12(16)6-7-13(10)15(18)9-11-4-2-3-5-14(11)17(19)20/h2-8H,9H2,1H3
InChIKeyUPQNJQQVCGDSSA-UHFFFAOYSA-N
MW334.17 g/mol
LogP4.09
Rot. Bonds4

About 1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone

1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone (PubChem CID 61056070) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone
PubChem CID61056070
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone
SMILESCc1cc(Br)ccc1C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrNO3/c1-10-8-12(16)6-7-13(10)15(18)9-11-4-2-3-5-14(11)17(19)20/h2-8H,9H2,1H3
InChIKeyUPQNJQQVCGDSSA-UHFFFAOYSA-N
XLogP4.09
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone
CID 61055886
1-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)ethanone
CID 61056069
1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone
CID 61055483
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
1-(2-methoxy-5-methylphenyl)-2-(2-nitrophenyl)ethanone
CID 62504743
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
1-(2-fluorophenyl)-2-(2-nitrophenyl)ethanone
CID 12909590
1-(3-bromo-5-fluorophenyl)-2-(2-nitrophenyl)ethanone
CID 61056068
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28596634
1-(4,5-dibromothiophen-2-yl)-2-(2-nitrophenyl)ethanone
CID 80536629
1-(4-bromo-2-methylphenyl)-2-pyridin-3-ylethanone
CID 115799222

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone (CID 61056070) is 1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone is Cc1cc(Br)ccc1C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone?
The InChIKey is UPQNJQQVCGDSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-10-8-12(16)6-7-13(10)15(18)9-11-4-2-3-5-14(11)17(19)20/h2-8H,9H2,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone?
1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone has a molecular weight of 334.17 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 61056070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).