3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine

C12H6Cl2N6O2 — CID 91188964

IUPAC3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine
SMILESO=[N+]([O-])c1cccc(-c2nnn(-c3c(Cl)cncc3Cl)n2)c1
InChIInChI=1S/C12H6Cl2N6O2/c13-9-5-15-6-10(14)11(9)19-17-12(16-18-19)7-2-1-3-8(4-7)20(21)22/h1-6H
InChIKeyNHKHYNCPESMQGT-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.94
Rot. Bonds3

About 3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine

3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine (PubChem CID 91188964) has the molecular formula C12H6Cl2N6O2 and a molecular weight of 337.13 g/mol. Its IUPAC name is 3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine.

Molecular Properties

Compound Name3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine
PubChem CID91188964
Molecular FormulaC12H6Cl2N6O2
Molecular Weight337.13 g/mol
Exact Mass335.99
IUPAC Name3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine
SMILESO=[N+]([O-])c1cccc(-c2nnn(-c3c(Cl)cncc3Cl)n2)c1
InChIInChI=1S/C12H6Cl2N6O2/c13-9-5-15-6-10(14)11(9)19-17-12(16-18-19)7-2-1-3-8(4-7)20(21)22/h1-6H
InChIKeyNHKHYNCPESMQGT-UHFFFAOYSA-N
XLogP2.94
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-4-(3-nitrophenyl)-1,3,5-triazine
CID 50998940
2-[3-(1-methylpyrazol-4-yl)propyl]-5-(3-nitrophenyl)tetrazole
CID 71972016
4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile
CID 68947176
(5S,7S)-3-[5-(3-nitrophenyl)tetrazol-2-yl]adamantan-1-ol
CID 98421208
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(3-chlorophenyl)-5-nitropyrimidine
CID 67287515
3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 2774286
3-chloro-4-(3-nitrophenyl)pyridazine
CID 174434324
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 1423592

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine?
The IUPAC name of 3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine (CID 91188964) is 3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine.
What is the SMILES notation for 3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine?
The canonical SMILES for 3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine is O=[N+]([O-])c1cccc(-c2nnn(-c3c(Cl)cncc3Cl)n2)c1.
What is the InChIKey of 3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine?
The InChIKey is NHKHYNCPESMQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N6O2/c13-9-5-15-6-10(14)11(9)19-17-12(16-18-19)7-2-1-3-8(4-7)20(21)22/h1-6H.
What are the key properties of 3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine?
3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine has a molecular weight of 337.13 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine is sourced from PubChem (CID 91188964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).