4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile

C18H17N5O2 — CID 155519514

IUPAC4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile
SMILESCC1=C(CCc2nnnn2CCCC#N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17N5O2/c1-12-13(18(25)15-7-3-2-6-14(15)17(12)24)8-9-16-20-21-22-23(16)11-5-4-10-19/h2-3,6-7H,4-5,8-9,11H2,1H3
InChIKeyXHBZUGKIGSTCGG-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.31
Rot. Bonds6

About 4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile

4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile (PubChem CID 155519514) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile
PubChem CID155519514
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile
SMILESCC1=C(CCc2nnnn2CCCC#N)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17N5O2/c1-12-13(18(25)15-7-3-2-6-14(15)17(12)24)8-9-16-20-21-22-23(16)11-5-4-10-19/h2-3,6-7H,4-5,8-9,11H2,1H3
InChIKeyXHBZUGKIGSTCGG-UHFFFAOYSA-N
XLogP2.31
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile?
The IUPAC name of 4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile (CID 155519514) is 4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile is CC1=C(CCc2nnnn2CCCC#N)C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile?
The InChIKey is XHBZUGKIGSTCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-12-13(18(25)15-7-3-2-6-14(15)17(12)24)8-9-16-20-21-22-23(16)11-5-4-10-19/h2-3,6-7H,4-5,8-9,11H2,1H3.
What are the key properties of 4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile?
4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile has a molecular weight of 335.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]tetrazol-1-yl]butanenitrile is sourced from PubChem (CID 155519514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).