6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one

C21H18N6O4 — CID 18973989

IUPAC6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one
SMILESO=c1cccc(CCc2cc([N+](=O)[O-])ccc2OCc2ccccc2)n1-n1ncnn1
InChIInChI=1S/C21H18N6O4/c28-21-8-4-7-18(25(21)27-23-15-22-24-27)10-9-17-13-19(26(29)30)11-12-20(17)31-14-16-5-2-1-3-6-16/h1-8,11-13,15H,9-10,14H2
InChIKeyYJDOPTKRDOLQNI-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.42
Rot. Bonds8

About 6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one

6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one (PubChem CID 18973989) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one.

Molecular Properties

Compound Name6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one
PubChem CID18973989
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one
SMILESO=c1cccc(CCc2cc([N+](=O)[O-])ccc2OCc2ccccc2)n1-n1ncnn1
InChIInChI=1S/C21H18N6O4/c28-21-8-4-7-18(25(21)27-23-15-22-24-27)10-9-17-13-19(26(29)30)11-12-20(17)31-14-16-5-2-1-3-6-16/h1-8,11-13,15H,9-10,14H2
InChIKeyYJDOPTKRDOLQNI-UHFFFAOYSA-N
XLogP2.42
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one
CID 70346283
N-(2-hydroxyethyl)-3-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]benzamide
CID 23209938
(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol
CID 11738205
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
tert-butyl 4-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxylate
CID 67659574
5-[(2-benzyl-4-nitrophenoxy)methyl]-1-propyltetrazole
CID 27143161
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 43473066
[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472956
ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7588646
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one?
The IUPAC name of 6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one (CID 18973989) is 6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one.
What is the SMILES notation for 6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one?
The canonical SMILES for 6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one is O=c1cccc(CCc2cc([N+](=O)[O-])ccc2OCc2ccccc2)n1-n1ncnn1.
What is the InChIKey of 6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one?
The InChIKey is YJDOPTKRDOLQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c28-21-8-4-7-18(25(21)27-23-15-22-24-27)10-9-17-13-19(26(29)30)11-12-20(17)31-14-16-5-2-1-3-6-16/h1-8,11-13,15H,9-10,14H2.
What are the key properties of 6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one?
6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one has a molecular weight of 418.41 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-nitro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one is sourced from PubChem (CID 18973989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).