1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene

C16H9Br2NO2 — CID 24774229

IUPAC1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C(C#Cc1ccccc1)=C(Br)Br
InChIInChI=1S/C16H9Br2NO2/c17-16(18)14(11-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)19(20)21/h1-9H
InChIKeyHDIMRBWXIWBDGD-UHFFFAOYSA-N
MW407.06 g/mol
LogP5.10
Rot. Bonds2

About 1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene

1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene (PubChem CID 24774229) has the molecular formula C16H9Br2NO2 and a molecular weight of 407.06 g/mol. Its IUPAC name is 1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene
PubChem CID24774229
Molecular FormulaC16H9Br2NO2
Molecular Weight407.06 g/mol
Exact Mass404.90
IUPAC Name1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C(C#Cc1ccccc1)=C(Br)Br
InChIInChI=1S/C16H9Br2NO2/c17-16(18)14(11-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)19(20)21/h1-9H
InChIKeyHDIMRBWXIWBDGD-UHFFFAOYSA-N
XLogP5.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.06
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene;2-nitrobenzoic acid
CID 19891435
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
sodium;hydride;2-nitrobenzoic acid
CID 173210089
1-nitro-2-[1-[1-(2-nitrophenyl)ethenoxy]ethenyl]benzene
CID 22352871
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
2-(2-nitrobenzoyl)propanedinitrile
CID 71441241
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
isothiocyanic acid;(2-nitrophenyl)-phenylmethanone
CID 174455888
1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene
CID 139454142

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene?
The IUPAC name of 1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene (CID 24774229) is 1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene.
What is the SMILES notation for 1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene?
The canonical SMILES for 1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene is O=[N+]([O-])c1ccccc1C(C#Cc1ccccc1)=C(Br)Br.
What is the InChIKey of 1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene?
The InChIKey is HDIMRBWXIWBDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2NO2/c17-16(18)14(11-10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)19(20)21/h1-9H.
What are the key properties of 1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene?
1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene has a molecular weight of 407.06 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene is sourced from PubChem (CID 24774229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).