N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide

C10H18N6O — CID 79151677

IUPACN-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCCC1)c1nn[nH]n1
InChIInChI=1S/C10H18N6O/c1-8(9-12-14-15-13-9)11-10(17)16-6-4-2-3-5-7-16/h8H,2-7H2,1H3,(H,11,17)(H,12,13,14,15)
InChIKeyDXQOWODZCRQWIB-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.85
Rot. Bonds2

About N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide

N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide (PubChem CID 79151677) has the molecular formula C10H18N6O and a molecular weight of 238.29 g/mol. Its IUPAC name is N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide
PubChem CID79151677
Molecular FormulaC10H18N6O
Molecular Weight238.29 g/mol
Exact Mass238.15
IUPAC NameN-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCCC1)c1nn[nH]n1
InChIInChI=1S/C10H18N6O/c1-8(9-12-14-15-13-9)11-10(17)16-6-4-2-3-5-7-16/h8H,2-7H2,1H3,(H,11,17)(H,12,13,14,15)
InChIKeyDXQOWODZCRQWIB-UHFFFAOYSA-N
XLogP0.85
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide?
The IUPAC name of N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide (CID 79151677) is N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide.
What is the SMILES notation for N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide?
The canonical SMILES for N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide is CC(NC(=O)N1CCCCCC1)c1nn[nH]n1.
What is the InChIKey of N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide?
The InChIKey is DXQOWODZCRQWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O/c1-8(9-12-14-15-13-9)11-10(17)16-6-4-2-3-5-7-16/h8H,2-7H2,1H3,(H,11,17)(H,12,13,14,15).
What are the key properties of N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide?
N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide has a molecular weight of 238.29 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2H-tetrazol-5-yl)ethyl]azepane-1-carboxamide is sourced from PubChem (CID 79151677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).