(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one

C18H18BrNO4 — CID 158533600

IUPAC(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one
SMILESCCC(=O)CC.O=C(c1ccccc1)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H8BrNO3.C5H10O/c14-11-8-10(6-7-12(11)15(17)18)13(16)9-4-2-1-3-5-9;1-3-5(6)4-2/h1-8H;3-4H2,1-2H3
InChIKeyHNRFLJNOBXMBQS-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.96
Rot. Bonds5

About (3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one

(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one (PubChem CID 158533600) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is (3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one.

Molecular Properties

Compound Name(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one
PubChem CID158533600
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one
SMILESCCC(=O)CC.O=C(c1ccccc1)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H8BrNO3.C5H10O/c14-11-8-10(6-7-12(11)15(17)18)13(16)9-4-2-1-3-5-9;1-3-5(6)4-2/h1-8H;3-4H2,1-2H3
InChIKeyHNRFLJNOBXMBQS-UHFFFAOYSA-N
XLogP4.96
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
CID 135005070
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid
CID 19757064
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
4-benzoyl-1-nitro-2-(sulfinoamino)benzene
CID 57005348
(3-ethyl-4-nitrophenyl)-naphthalen-2-ylmethanone
CID 67094575
[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
CID 3572621
(3-bromo-5-nitrophenyl)-phenylmethanone
CID 71285821
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one?
The IUPAC name of (3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one (CID 158533600) is (3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one.
What is the SMILES notation for (3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one?
The canonical SMILES for (3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one is CCC(=O)CC.O=C(c1ccccc1)c1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of (3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one?
The InChIKey is HNRFLJNOBXMBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3.C5H10O/c14-11-8-10(6-7-12(11)15(17)18)13(16)9-4-2-1-3-5-9;1-3-5(6)4-2/h1-8H;3-4H2,1-2H3.
What are the key properties of (3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one?
(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one has a molecular weight of 392.25 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one is sourced from PubChem (CID 158533600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).