methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate

C13H14N6O4 — CID 171656330

IUPACmethyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(n2nnc(-c3ccc(C)c([N+](=O)[O-])c3)n2)C1
InChIInChI=1S/C13H14N6O4/c1-8-3-4-9(5-11(8)19(21)22)12-14-16-18(15-12)10-6-17(7-10)13(20)23-2/h3-5,10H,6-7H2,1-2H3
InChIKeyKOIDAFLWUANFNG-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.18
Rot. Bonds3

About methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate

methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate (PubChem CID 171656330) has the molecular formula C13H14N6O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate
PubChem CID171656330
Molecular FormulaC13H14N6O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Namemethyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(n2nnc(-c3ccc(C)c([N+](=O)[O-])c3)n2)C1
InChIInChI=1S/C13H14N6O4/c1-8-3-4-9(5-11(8)19(21)22)12-14-16-18(15-12)10-6-17(7-10)13(20)23-2/h3-5,10H,6-7H2,1-2H3
InChIKeyKOIDAFLWUANFNG-UHFFFAOYSA-N
XLogP1.18
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.18
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

4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole
CID 115394156
methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
CID 143824946
dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387428
methyl 3-[2-(3-fluoro-4-methyl-5-nitrophenyl)-1,3-oxazol-4-yl]azetidine-1-carboxylate
CID 169268559
2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7490603
N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-methyl-3-nitrobenzamide
CID 90555329
3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate
CID 86902658
[6-[2-(azetidin-3-yl)tetrazol-5-yl]-3-methyl-2-nitrophenyl] 2,2,2-trifluoroacetate
CID 171655776
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
ethane;4-methyl-3-nitrobenzamide
CID 143806264
1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone
CID 9196152

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate (CID 171656330) is methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate is COC(=O)N1CC(n2nnc(-c3ccc(C)c([N+](=O)[O-])c3)n2)C1.
What is the InChIKey of methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate?
The InChIKey is KOIDAFLWUANFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O4/c1-8-3-4-9(5-11(8)19(21)22)12-14-16-18(15-12)10-6-17(7-10)13(20)23-2/h3-5,10H,6-7H2,1-2H3.
What are the key properties of methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate?
methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-methyl-3-nitrophenyl)tetrazol-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171656330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).