1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine

C13H14N6O2 — CID 82365231

IUPAC1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
SMILESO=[N+]([O-])c1ccc(CN2CCC=C(c3nn[nH]n3)C2)cc1
InChIInChI=1S/C13H14N6O2/c20-19(21)12-5-3-10(4-6-12)8-18-7-1-2-11(9-18)13-14-16-17-15-13/h2-6H,1,7-9H2,(H,14,15,16,17)
InChIKeyGRTUQKFRBCQRSW-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.40
Rot. Bonds4

About 1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine

1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine (PubChem CID 82365231) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
PubChem CID82365231
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
SMILESO=[N+]([O-])c1ccc(CN2CCC=C(c3nn[nH]n3)C2)cc1
InChIInChI=1S/C13H14N6O2/c20-19(21)12-5-3-10(4-6-12)8-18-7-1-2-11(9-18)13-14-16-17-15-13/h2-6H,1,7-9H2,(H,14,15,16,17)
InChIKeyGRTUQKFRBCQRSW-UHFFFAOYSA-N
XLogP1.40
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.40
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-nitrophenyl)methyl]-3-(2H-tetrazol-5-yl)-2H-quinoline
CID 175747614
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 165434165
6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927862
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305
5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 163363808
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane
CID 11296475
5-nitro-2-(2H-tetrazol-5-yl)aniline
CID 170915363
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine (CID 82365231) is 1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine is O=[N+]([O-])c1ccc(CN2CCC=C(c3nn[nH]n3)C2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The InChIKey is GRTUQKFRBCQRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c20-19(21)12-5-3-10(4-6-12)8-18-7-1-2-11(9-18)13-14-16-17-15-13/h2-6H,1,7-9H2,(H,14,15,16,17).
What are the key properties of 1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
1-[(4-nitrophenyl)methyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine has a molecular weight of 286.30 g/mol, XLogP of 1.40, 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]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 82365231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).