4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline

C17H16N6O3 — CID 139604263

IUPAC4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline
SMILESO=[N+]([O-])c1ccc(-n2nnnc2COc2ccnc3c2CCCC3)cc1
InChIInChI=1S/C17H16N6O3/c24-23(25)13-7-5-12(6-8-13)22-17(19-20-21-22)11-26-16-9-10-18-15-4-2-1-3-14(15)16/h5-10H,1-4,11H2
InChIKeyRHVZXBIHZXTMQK-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.42
Rot. Bonds5

About 4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline

4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline (PubChem CID 139604263) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline
PubChem CID139604263
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline
SMILESO=[N+]([O-])c1ccc(-n2nnnc2COc2ccnc3c2CCCC3)cc1
InChIInChI=1S/C17H16N6O3/c24-23(25)13-7-5-12(6-8-13)22-17(19-20-21-22)11-26-16-9-10-18-15-4-2-1-3-14(15)16/h5-10H,1-4,11H2
InChIKeyRHVZXBIHZXTMQK-UHFFFAOYSA-N
XLogP2.42
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-(4-nitrophenyl)-2-(5,6,7,8-tetrahydroquinolin-4-yloxy)acetamide
CID 90640835
5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole
CID 60558969
5-[(2-chloro-4-nitrophenoxy)methyl]-1-(2,6-dimethylphenyl)tetrazole
CID 60558715
methyl 3-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methoxy]-4-nitrobenzoate
CID 55988289
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
(1-phenyltetrazol-5-yl)methyl 3-nitrobenzoate
CID 27687882
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline
CID 2825330
N-[(Z)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline
CID 6004454
4-methyl-5,6,7,8-tetrahydroquinoline;2,4,6-trinitrophenol
CID 71401087

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline (CID 139604263) is 4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline is O=[N+]([O-])c1ccc(-n2nnnc2COc2ccnc3c2CCCC3)cc1.
What is the InChIKey of 4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline?
The InChIKey is RHVZXBIHZXTMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c24-23(25)13-7-5-12(6-8-13)22-17(19-20-21-22)11-26-16-9-10-18-15-4-2-1-3-14(15)16/h5-10H,1-4,11H2.
What are the key properties of 4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline?
4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline has a molecular weight of 352.35 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-nitrophenyl)tetrazol-5-yl]methoxy]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 139604263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).