4-chloro-2-(2-nitrophenyl)benzotriazole

C12H7ClN4O2 — CID 174500112

IUPAC4-chloro-2-(2-nitrophenyl)benzotriazole
SMILESO=[N+]([O-])c1ccccc1-n1nc2cccc(Cl)c2n1
InChIInChI=1S/C12H7ClN4O2/c13-8-4-3-5-9-12(8)15-16(14-9)10-6-1-2-7-11(10)17(18)19/h1-7H
InChIKeyWCOWHLDOGHEORJ-UHFFFAOYSA-N
MW274.67 g/mol
LogP2.98
Rot. Bonds2

About 4-chloro-2-(2-nitrophenyl)benzotriazole

4-chloro-2-(2-nitrophenyl)benzotriazole (PubChem CID 174500112) has the molecular formula C12H7ClN4O2 and a molecular weight of 274.67 g/mol. Its IUPAC name is 4-chloro-2-(2-nitrophenyl)benzotriazole.

Molecular Properties

Compound Name4-chloro-2-(2-nitrophenyl)benzotriazole
PubChem CID174500112
Molecular FormulaC12H7ClN4O2
Molecular Weight274.67 g/mol
Exact Mass274.03
IUPAC Name4-chloro-2-(2-nitrophenyl)benzotriazole
SMILESO=[N+]([O-])c1ccccc1-n1nc2cccc(Cl)c2n1
InChIInChI=1S/C12H7ClN4O2/c13-8-4-3-5-9-12(8)15-16(14-9)10-6-1-2-7-11(10)17(18)19/h1-7H
InChIKeyWCOWHLDOGHEORJ-UHFFFAOYSA-N
XLogP2.98
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.67
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4,6-dichloro-2-(2-nitrophenyl)pyridazin-3-one
CID 101357762
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120088
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120090
3-(2-chlorophenyl)-2-(2-nitrophenyl)quinazolin-4-one
CID 1417209
methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
CID 155933269
1-chloro-2-nitrobenzene;methanol
CID 157371441
1-chloro-2-methyl-3-nitrobenzene
CID 6740
4-chloro-5-nitroquinoline
CID 12582845
1-chloro-2-nitrobenzene;2-nitrophenol
CID 175689577
2-chlorophenol;2-nitrophenol
CID 23467444
(3aS,4S,7R,7aR)-4,7-dimethyl-2-(2-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7127334

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-nitrophenyl)benzotriazole?
The IUPAC name of 4-chloro-2-(2-nitrophenyl)benzotriazole (CID 174500112) is 4-chloro-2-(2-nitrophenyl)benzotriazole.
What is the SMILES notation for 4-chloro-2-(2-nitrophenyl)benzotriazole?
The canonical SMILES for 4-chloro-2-(2-nitrophenyl)benzotriazole is O=[N+]([O-])c1ccccc1-n1nc2cccc(Cl)c2n1.
What is the InChIKey of 4-chloro-2-(2-nitrophenyl)benzotriazole?
The InChIKey is WCOWHLDOGHEORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O2/c13-8-4-3-5-9-12(8)15-16(14-9)10-6-1-2-7-11(10)17(18)19/h1-7H.
What are the key properties of 4-chloro-2-(2-nitrophenyl)benzotriazole?
4-chloro-2-(2-nitrophenyl)benzotriazole has a molecular weight of 274.67 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-nitrophenyl)benzotriazole is sourced from PubChem (CID 174500112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).