6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C18H14ClN5O2 — CID 20508560

IUPAC6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC1(C)N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2-n2cnnc21
InChIInChI=1S/C18H14ClN5O2/c1-18(2)17-22-20-10-23(17)15-8-7-11(24(25)26)9-13(15)16(21-18)12-5-3-4-6-14(12)19/h3-10H,1-2H3
InChIKeyOYXRWFNGKSKJRZ-UHFFFAOYSA-N
MW367.80 g/mol
LogP3.91
Rot. Bonds2

About 6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 20508560) has the molecular formula C18H14ClN5O2 and a molecular weight of 367.80 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID20508560
Molecular FormulaC18H14ClN5O2
Molecular Weight367.80 g/mol
Exact Mass367.08
IUPAC Name6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCC1(C)N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2-n2cnnc21
InChIInChI=1S/C18H14ClN5O2/c1-18(2)17-22-20-10-23(17)15-8-7-11(24(25)26)9-13(15)16(21-18)12-5-3-4-6-14(12)19/h3-10H,1-2H3
InChIKeyOYXRWFNGKSKJRZ-UHFFFAOYSA-N
XLogP3.91
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 53.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 20508560) is 6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC1(C)N=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2-n2cnnc21.
What is the InChIKey of 6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is OYXRWFNGKSKJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2/c1-18(2)17-22-20-10-23(17)15-8-7-11(24(25)26)9-13(15)16(21-18)12-5-3-4-6-14(12)19/h3-10H,1-2H3.
What are the key properties of 6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 367.80 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 20508560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).