N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide

C12H10N6O3 — CID 5300135

IUPACN-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide
SMILESN#Cc1cc2c(cc1NC(=O)CCn1cnnn1)OCO2
InChIInChI=1S/C12H10N6O3/c13-5-8-3-10-11(21-7-20-10)4-9(8)15-12(19)1-2-18-6-14-16-17-18/h3-4,6H,1-2,7H2,(H,15,19)
InChIKeyACZYOEZQWBSDSL-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.30
Rot. Bonds4

About N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide

N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide (PubChem CID 5300135) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide
PubChem CID5300135
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC NameN-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide
SMILESN#Cc1cc2c(cc1NC(=O)CCn1cnnn1)OCO2
InChIInChI=1S/C12H10N6O3/c13-5-8-3-10-11(21-7-20-10)4-9(8)15-12(19)1-2-18-6-14-16-17-18/h3-4,6H,1-2,7H2,(H,15,19)
InChIKeyACZYOEZQWBSDSL-UHFFFAOYSA-N
XLogP0.30
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide?
The IUPAC name of N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide (CID 5300135) is N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide.
What is the SMILES notation for N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide?
The canonical SMILES for N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide is N#Cc1cc2c(cc1NC(=O)CCn1cnnn1)OCO2.
What is the InChIKey of N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide?
The InChIKey is ACZYOEZQWBSDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c13-5-8-3-10-11(21-7-20-10)4-9(8)15-12(19)1-2-18-6-14-16-17-18/h3-4,6H,1-2,7H2,(H,15,19).
What are the key properties of N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide?
N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide has a molecular weight of 286.25 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyano-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide is sourced from PubChem (CID 5300135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).