1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene

C9H6ClNO2Se — CID 135080193

IUPAC1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene
SMILESC[Se]C#Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H6ClNO2Se/c1-14-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-3,6H,1H3
InChIKeyNHJHMVXIYOUJOX-UHFFFAOYSA-N
MW274.57 g/mol
LogP2.31
Rot. Bonds1

About 1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene

1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene (PubChem CID 135080193) has the molecular formula C9H6ClNO2Se and a molecular weight of 274.57 g/mol. Its IUPAC name is 1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene
PubChem CID135080193
Molecular FormulaC9H6ClNO2Se
Molecular Weight274.57 g/mol
Exact Mass274.93
IUPAC Name1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene
SMILESC[Se]C#Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H6ClNO2Se/c1-14-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-3,6H,1H3
InChIKeyNHJHMVXIYOUJOX-UHFFFAOYSA-N
XLogP2.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.57
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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

2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol
CID 23006417
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-chloro-5-nitrobenzenesulfinate
CID 5228765
CID 161054765
CID 161054765

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene?
The IUPAC name of 1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene (CID 135080193) is 1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene is C[Se]C#Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene?
The InChIKey is NHJHMVXIYOUJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2Se/c1-14-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-3,6H,1H3.
What are the key properties of 1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene?
1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene has a molecular weight of 274.57 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene is sourced from PubChem (CID 135080193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).