3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate

C18H17N5O4 — CID 86902658

IUPAC3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCCCn2nnc(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O4/c1-13-8-9-15(12-16(13)23(25)26)18(24)27-11-5-10-22-20-17(19-21-22)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyKCVRRNYLQJGGJU-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.80
Rot. Bonds7

About 3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate

3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate (PubChem CID 86902658) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate
PubChem CID86902658
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OCCCn2nnc(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N5O4/c1-13-8-9-15(12-16(13)23(25)26)18(24)27-11-5-10-22-20-17(19-21-22)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyKCVRRNYLQJGGJU-UHFFFAOYSA-N
XLogP2.80
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate
CID 86902664
2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7490603
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate
CID 86902685
N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide
CID 3354982
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18226360
3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate
CID 86902611
3-(5-phenyltetrazol-2-yl)propyl 2-cyclopentylacetate
CID 86902646
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339946
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate?
The IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate (CID 86902658) is 3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate.
What is the SMILES notation for 3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate?
The canonical SMILES for 3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OCCCn2nnc(-c3ccccc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate?
The InChIKey is KCVRRNYLQJGGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-13-8-9-15(12-16(13)23(25)26)18(24)27-11-5-10-22-20-17(19-21-22)14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3.
What are the key properties of 3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate?
3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate has a molecular weight of 367.37 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 86902658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).