1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline

C17H14N6O2 — CID 175747614

IUPAC1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline
SMILESO=[N+]([O-])c1ccc(CN2CC(c3nn[nH]n3)=Cc3ccccc32)cc1
InChIInChI=1S/C17H14N6O2/c24-23(25)15-7-5-12(6-8-15)10-22-11-14(17-18-20-21-19-17)9-13-3-1-2-4-16(13)22/h1-9H,10-11H2,(H,18,19,20,21)
InChIKeyCVVVZGSOLUWQNL-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.67
Rot. Bonds4

About 1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline

1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline (PubChem CID 175747614) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline
PubChem CID175747614
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline
SMILESO=[N+]([O-])c1ccc(CN2CC(c3nn[nH]n3)=Cc3ccccc32)cc1
InChIInChI=1S/C17H14N6O2/c24-23(25)15-7-5-12(6-8-15)10-22-11-14(17-18-20-21-19-17)9-13-3-1-2-4-16(13)22/h1-9H,10-11H2,(H,18,19,20,21)
InChIKeyCVVVZGSOLUWQNL-UHFFFAOYSA-N
XLogP2.67
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
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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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline
CID 175747617
1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
CID 82365231
4-[2-(1-methyl-2H-quinolin-3-yl)ethenyl]-1-[(4-nitrophenyl)methyl]-2H-quinoline
CID 171063711
5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956747
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
9-[(3-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)carbazole
CID 57457101
3-methyl-4-[(4-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 115318365
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
1-[(4-nitrophenyl)methyl]pyridin-2-imine
CID 14146119
methane;2-(4-nitrophenyl)(113C)ethanimidamide
CID 161262683
2-(4-nitrophenyl)ethanimidamide;hydrochloride
CID 46318421
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791208

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline (CID 175747614) is 1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline is O=[N+]([O-])c1ccc(CN2CC(c3nn[nH]n3)=Cc3ccccc32)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline?
The InChIKey is CVVVZGSOLUWQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c24-23(25)15-7-5-12(6-8-15)10-22-11-14(17-18-20-21-19-17)9-13-3-1-2-4-16(13)22/h1-9H,10-11H2,(H,18,19,20,21).
What are the key properties of 1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline?
1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline has a molecular weight of 334.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline is sourced from PubChem (CID 175747614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).