N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide

C14H16N6O5 — CID 3213442

IUPACN-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)NCC1COCCO1
InChIInChI=1S/C14H16N6O5/c21-13(15-7-12-9-24-5-6-25-12)8-19-17-14(16-18-19)10-1-3-11(4-2-10)20(22)23/h1-4,12H,5-9H2,(H,15,21)
InChIKeyKVMZDMSLEARNSQ-UHFFFAOYSA-N
MW348.32 g/mol
LogP-0.22
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide

N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide (PubChem CID 3213442) has the molecular formula C14H16N6O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
PubChem CID3213442
Molecular FormulaC14H16N6O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)NCC1COCCO1
InChIInChI=1S/C14H16N6O5/c21-13(15-7-12-9-24-5-6-25-12)8-19-17-14(16-18-19)10-1-3-11(4-2-10)20(22)23/h1-4,12H,5-9H2,(H,15,21)
InChIKeyKVMZDMSLEARNSQ-UHFFFAOYSA-N
XLogP-0.22
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7713076
N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 866054
N-[[(2R)-oxolan-2-yl]methyl]-2-[5-(4-pyrrolidin-1-ylsulfonylphenyl)tetrazol-2-yl]acetamide
CID 1429463
N-[[(2S)-oxolan-2-yl]methyl]-2-[5-(4-pyrrolidin-1-ylsulfonylphenyl)tetrazol-2-yl]acetamide
CID 1429464
N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 49381396
N-(2,3-dimethylphenyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 1129858
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 55402241
N'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 26040153
2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1129870
N'-[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 30834317
2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
CID 47296658
5-(4-nitrophenyl)-2-(oxan-2-yl)tetrazole
CID 122423606

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide (CID 3213442) is N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide is O=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)NCC1COCCO1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide?
The InChIKey is KVMZDMSLEARNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O5/c21-13(15-7-12-9-24-5-6-25-12)8-19-17-14(16-18-19)10-1-3-11(4-2-10)20(22)23/h1-4,12H,5-9H2,(H,15,21).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide?
N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide has a molecular weight of 348.32 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 3213442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).