1,4-oxazepan-4-ium-6-carboxamide

C6H13N2O2+ — CID 167468374

IUPAC1,4-oxazepan-4-ium-6-carboxamide
SMILESNC(=O)C1C[NH2+]CCOC1
InChIInChI=1S/C6H12N2O2/c7-6(9)5-3-8-1-2-10-4-5/h5,8H,1-4H2,(H2,7,9)/p+1
InChIKeyUFTBYQDZAWIOOM-UHFFFAOYSA-O
MW145.18 g/mol
LogP-2.32
Rot. Bonds1

About 1,4-oxazepan-4-ium-6-carboxamide

1,4-oxazepan-4-ium-6-carboxamide (PubChem CID 167468374) has the molecular formula C6H13N2O2+ and a molecular weight of 145.18 g/mol. Its IUPAC name is 1,4-oxazepan-4-ium-6-carboxamide.

Molecular Properties

Compound Name1,4-oxazepan-4-ium-6-carboxamide
PubChem CID167468374
Molecular FormulaC6H13N2O2+
Molecular Weight145.18 g/mol
Exact Mass145.10
IUPAC Name1,4-oxazepan-4-ium-6-carboxamide
SMILESNC(=O)C1C[NH2+]CCOC1
InChIInChI=1S/C6H12N2O2/c7-6(9)5-3-8-1-2-10-4-5/h5,8H,1-4H2,(H2,7,9)/p+1
InChIKeyUFTBYQDZAWIOOM-UHFFFAOYSA-O
XLogP-2.32
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 5-2.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-oxolane-3-carboxamide
CID 67048684
oxane-3-carboxamide
CID 22714381
oxolane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 172778209
oxane-4-carboxamide
CID 13197203
oxirane;urea
CID 159502675
1-[2-oxo-2-(oxolan-3-yl)ethyl]piperidine-4-carboxamide
CID 104749892
3,3-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide
CID 154997865
2,2-dimethylpentane;molecular hydrogen;oxolane-3-carboxamide
CID 169193843
7,8,12,13-tetraoxaspiro[5.7]tridecane-10-carboxamide
CID 87395608
(3R,5S)-5-methoxyoxane-3-carboxamide
CID 69124485
1,2,3,4,4a,5,7,7a-octahydrofuro[3,4-b]pyridine-3-carboxamide
CID 175691811
(3R)-oxane-3-carbothioamide
CID 96581763

Frequently Asked Questions

What is the IUPAC name of 1,4-oxazepan-4-ium-6-carboxamide?
The IUPAC name of 1,4-oxazepan-4-ium-6-carboxamide (CID 167468374) is 1,4-oxazepan-4-ium-6-carboxamide.
What is the SMILES notation for 1,4-oxazepan-4-ium-6-carboxamide?
The canonical SMILES for 1,4-oxazepan-4-ium-6-carboxamide is NC(=O)C1C[NH2+]CCOC1.
What is the InChIKey of 1,4-oxazepan-4-ium-6-carboxamide?
The InChIKey is UFTBYQDZAWIOOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12N2O2/c7-6(9)5-3-8-1-2-10-4-5/h5,8H,1-4H2,(H2,7,9)/p+1.
What are the key properties of 1,4-oxazepan-4-ium-6-carboxamide?
1,4-oxazepan-4-ium-6-carboxamide has a molecular weight of 145.18 g/mol, XLogP of -2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxazepan-4-ium-6-carboxamide is sourced from PubChem (CID 167468374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).