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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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).