5-(4-chloro-2-nitrophenyl)-1-methyltetrazole

C8H6ClN5O2 — CID 117063952

IUPAC5-(4-chloro-2-nitrophenyl)-1-methyltetrazole
SMILESCn1nnnc1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN5O2/c1-13-8(10-11-12-13)6-3-2-5(9)4-7(6)14(15)16/h2-4H,1H3
InChIKeyKAYXOUHKSQARBQ-UHFFFAOYSA-N
MW239.62 g/mol
LogP1.44
Rot. Bonds2

About 5-(4-chloro-2-nitrophenyl)-1-methyltetrazole

5-(4-chloro-2-nitrophenyl)-1-methyltetrazole (PubChem CID 117063952) has the molecular formula C8H6ClN5O2 and a molecular weight of 239.62 g/mol. Its IUPAC name is 5-(4-chloro-2-nitrophenyl)-1-methyltetrazole.

Molecular Properties

Compound Name5-(4-chloro-2-nitrophenyl)-1-methyltetrazole
PubChem CID117063952
Molecular FormulaC8H6ClN5O2
Molecular Weight239.62 g/mol
Exact Mass239.02
IUPAC Name5-(4-chloro-2-nitrophenyl)-1-methyltetrazole
SMILESCn1nnnc1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN5O2/c1-13-8(10-11-12-13)6-3-2-5(9)4-7(6)14(15)16/h2-4H,1H3
InChIKeyKAYXOUHKSQARBQ-UHFFFAOYSA-N
XLogP1.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-chloro-2-nitrophenyl)-1-methyltetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301756
5-(2-bromo-5-nitrophenyl)-1-methyltetrazole
CID 59442704
3-(chloromethyl)-5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397524
[4-tert-butyl-5-(4-chloro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944100
[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 115943948
5-(4-chloro-2-nitrophenyl)-4-iodo-1,2-oxazol-3-amine
CID 79556466
3-(4-chloro-2-nitrophenyl)pyridine
CID 76852317
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 43148001
5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid
CID 17015024
4-chloro-2-nitro-1-(4-phenylphenyl)benzene
CID 153490333

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-nitrophenyl)-1-methyltetrazole?
The IUPAC name of 5-(4-chloro-2-nitrophenyl)-1-methyltetrazole (CID 117063952) is 5-(4-chloro-2-nitrophenyl)-1-methyltetrazole.
What is the SMILES notation for 5-(4-chloro-2-nitrophenyl)-1-methyltetrazole?
The canonical SMILES for 5-(4-chloro-2-nitrophenyl)-1-methyltetrazole is Cn1nnnc1-c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-chloro-2-nitrophenyl)-1-methyltetrazole?
The InChIKey is KAYXOUHKSQARBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O2/c1-13-8(10-11-12-13)6-3-2-5(9)4-7(6)14(15)16/h2-4H,1H3.
What are the key properties of 5-(4-chloro-2-nitrophenyl)-1-methyltetrazole?
5-(4-chloro-2-nitrophenyl)-1-methyltetrazole has a molecular weight of 239.62 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-nitrophenyl)-1-methyltetrazole is sourced from PubChem (CID 117063952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).