1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene

C27H25BrN4O4 — CID 159054810

IUPAC1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene
SMILESCc1cc(C)cc(N=O)c1.Cc1ccc(N=O)cc1.O=Nc1ccc(Br)cc1.O=Nc1ccccc1
InChIInChI=1S/C8H9NO.C7H7NO.C6H4BrNO.C6H5NO/c1-6-3-7(2)5-8(4-6)9-10;1-6-2-4-7(8-9)5-3-6;7-5-1-3-6(8-9)4-2-5;8-7-6-4-2-1-3-5-6/h3-5H,1-2H3;2-5H,1H3;1-4H;1-5H
InChIKeyJXSLKPOOUJORLT-UHFFFAOYSA-N
MW549.43 g/mol
LogP10.03
Rot. Bonds4

About 1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene

1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene (PubChem CID 159054810) has the molecular formula C27H25BrN4O4 and a molecular weight of 549.43 g/mol. Its IUPAC name is 1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene.

Molecular Properties

Compound Name1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene
PubChem CID159054810
Molecular FormulaC27H25BrN4O4
Molecular Weight549.43 g/mol
Exact Mass548.11
IUPAC Name1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene
SMILESCc1cc(C)cc(N=O)c1.Cc1ccc(N=O)cc1.O=Nc1ccc(Br)cc1.O=Nc1ccccc1
InChIInChI=1S/C8H9NO.C7H7NO.C6H4BrNO.C6H5NO/c1-6-3-7(2)5-8(4-6)9-10;1-6-2-4-7(8-9)5-3-6;7-5-1-3-6(8-9)4-2-5;8-7-6-4-2-1-3-5-6/h3-5H,1-2H3;2-5H,1H3;1-4H;1-5H
InChIKeyJXSLKPOOUJORLT-UHFFFAOYSA-N
XLogP10.03
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-Bromo-2-methyl-4-nitrobenzene;1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 90732663
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4-Bromo-2-(3,5-diphenylphenyl)-1-nitrobenzene
CID 118039678
1-Bromo-4-nitrobenzene;1-methyl-2-(4-nitrophenyl)benzene;(2-methylphenyl)boronic acid
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1-Bromo-4-nitrobenzene;ethene;1-ethenyl-4-nitrobenzene
CID 159633304
1-Bromo-4-nitrobenzene;deuterium monohydride;ethynylbenzene;methane;1-nitro-4-(2-phenylethynyl)benzene
CID 160196545
CID 161131531
CID 161131531
1-Bromo-4-nitrobenzene;1-methyl-4-(4-nitrophenyl)benzene
CID 161180202
1-Bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrocyclohexa-1,3,5-trien-1-yl)boronic acid
CID 161505138
CID 161662821
CID 161662821
1-Bromo-3-ethenylbenzene;1-ethenyl-3-(3-nitrophenyl)benzene;(3-nitrophenyl)boronic acid
CID 162187209

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene?
The IUPAC name of 1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene (CID 159054810) is 1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene.
What is the SMILES notation for 1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene?
The canonical SMILES for 1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene is Cc1cc(C)cc(N=O)c1.Cc1ccc(N=O)cc1.O=Nc1ccc(Br)cc1.O=Nc1ccccc1.
What is the InChIKey of 1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene?
The InChIKey is JXSLKPOOUJORLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C7H7NO.C6H4BrNO.C6H5NO/c1-6-3-7(2)5-8(4-6)9-10;1-6-2-4-7(8-9)5-3-6;7-5-1-3-6(8-9)4-2-5;8-7-6-4-2-1-3-5-6/h3-5H,1-2H3;2-5H,1H3;1-4H;1-5H.
What are the key properties of 1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene?
1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene has a molecular weight of 549.43 g/mol, XLogP of 10.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitrosobenzene;1,3-dimethyl-5-nitrosobenzene;1-methyl-4-nitrosobenzene;nitrosobenzene is sourced from PubChem (CID 159054810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).