2-chloro-5-nitrobenzotriazole

C6H3ClN4O2 — CID 142674252

IUPAC2-chloro-5-nitrobenzotriazole
SMILESO=[N+]([O-])c1ccc2nn(Cl)nc2c1
InChIInChI=1S/C6H3ClN4O2/c7-11-8-5-2-1-4(10(12)13)3-6(5)9-11/h1-3H
InChIKeyQRMHRECVMPYEDQ-UHFFFAOYSA-N
MW198.57 g/mol
LogP1.34
Rot. Bonds1

About 2-chloro-5-nitrobenzotriazole

2-chloro-5-nitrobenzotriazole (PubChem CID 142674252) has the molecular formula C6H3ClN4O2 and a molecular weight of 198.57 g/mol. Its IUPAC name is 2-chloro-5-nitrobenzotriazole.

Molecular Properties

Compound Name2-chloro-5-nitrobenzotriazole
PubChem CID142674252
Molecular FormulaC6H3ClN4O2
Molecular Weight198.57 g/mol
Exact Mass197.99
IUPAC Name2-chloro-5-nitrobenzotriazole
SMILESO=[N+]([O-])c1ccc2nn(Cl)nc2c1
InChIInChI=1S/C6H3ClN4O2/c7-11-8-5-2-1-4(10(12)13)3-6(5)9-11/h1-3H
InChIKeyQRMHRECVMPYEDQ-UHFFFAOYSA-N
XLogP1.34
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.57
LogP ≤ 51.34
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

2-benzhydryl-5-nitrobenzotriazole
CID 15644416
1-(chloromethyl)-6-nitrobenzotriazole
CID 134294818
7-nitro-1,2,4-benzotriazine
CID 56997550
ethane;6-nitroquinoxaline
CID 143926485
5-iodo-2-(4-nitrophenyl)benzotriazole
CID 24756732
5-nitro-1-sulfanylbenzimidazole
CID 22323469
9-nitrotetrazolo[1,5-c][1,2,3]benzotriazine
CID 20574098
1-hydroxy-6-nitrobenzimidazole;hydrochloride
CID 14062559
6-nitro-1-propan-2-yloxybenzotriazole
CID 155766313
formaldehyde;bis(7-nitroquinoline)
CID 174420238
1,4-dichloro-6-nitrophthalazine
CID 10800302
5-nitro-1-prop-2-ynylbenzotriazole
CID 134113368

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitrobenzotriazole?
The IUPAC name of 2-chloro-5-nitrobenzotriazole (CID 142674252) is 2-chloro-5-nitrobenzotriazole.
What is the SMILES notation for 2-chloro-5-nitrobenzotriazole?
The canonical SMILES for 2-chloro-5-nitrobenzotriazole is O=[N+]([O-])c1ccc2nn(Cl)nc2c1.
What is the InChIKey of 2-chloro-5-nitrobenzotriazole?
The InChIKey is QRMHRECVMPYEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN4O2/c7-11-8-5-2-1-4(10(12)13)3-6(5)9-11/h1-3H.
What are the key properties of 2-chloro-5-nitrobenzotriazole?
2-chloro-5-nitrobenzotriazole has a molecular weight of 198.57 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitrobenzotriazole is sourced from PubChem (CID 142674252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).