azane;trioxepan-4-ylcarbamic acid

C5H12N2O5 — CID 175313888

IUPACazane;trioxepan-4-ylcarbamic acid
SMILESN.O=C(O)NC1CCCOOO1
InChIInChI=1S/C5H9NO5.H3N/c7-5(8)6-4-2-1-3-9-11-10-4;/h4,6H,1-3H2,(H,7,8);1H3
InChIKeyJZGUWENZYURZCZ-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.42
Rot. Bonds1

About azane;trioxepan-4-ylcarbamic acid

azane;trioxepan-4-ylcarbamic acid (PubChem CID 175313888) has the molecular formula C5H12N2O5 and a molecular weight of 180.16 g/mol. Its IUPAC name is azane;trioxepan-4-ylcarbamic acid.

Molecular Properties

Compound Nameazane;trioxepan-4-ylcarbamic acid
PubChem CID175313888
Molecular FormulaC5H12N2O5
Molecular Weight180.16 g/mol
Exact Mass180.07
IUPAC Nameazane;trioxepan-4-ylcarbamic acid
SMILESN.O=C(O)NC1CCCOOO1
InChIInChI=1S/C5H9NO5.H3N/c7-5(8)6-4-2-1-3-9-11-10-4;/h4,6H,1-3H2,(H,7,8);1H3
InChIKeyJZGUWENZYURZCZ-UHFFFAOYSA-N
XLogP0.42
TPSA112.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze azane;trioxepan-4-ylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trioxepane-4-carboxylic acid
CID 174899438
lithium trioxepane-4-carboxylate
CID 175798108
oxan-3-ylcarbamic acid
CID 68631624
[(3S)-oxan-3-yl]carbamic acid
CID 141364908
carbonic acid;3-ethenyldioxane
CID 88704545
cyclohexylcarbamic acid;hydrate
CID 172719994
1-cyclododecyl-3-(oxolan-2-yl)urea
CID 108887824
(4-iodocyclohexyl)carbamic acid
CID 68625935
dioxan-3-ol
CID 11970579
[1-(oxolane-2-carbonyl)piperidin-4-yl]carbamic acid
CID 156534121
(3-oxocyclohexyl)carbamic acid
CID 68660976
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354

Frequently Asked Questions

What is the IUPAC name of azane;trioxepan-4-ylcarbamic acid?
The IUPAC name of azane;trioxepan-4-ylcarbamic acid (CID 175313888) is azane;trioxepan-4-ylcarbamic acid.
What is the SMILES notation for azane;trioxepan-4-ylcarbamic acid?
The canonical SMILES for azane;trioxepan-4-ylcarbamic acid is N.O=C(O)NC1CCCOOO1.
What is the InChIKey of azane;trioxepan-4-ylcarbamic acid?
The InChIKey is JZGUWENZYURZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO5.H3N/c7-5(8)6-4-2-1-3-9-11-10-4;/h4,6H,1-3H2,(H,7,8);1H3.
What are the key properties of azane;trioxepan-4-ylcarbamic acid?
azane;trioxepan-4-ylcarbamic acid has a molecular weight of 180.16 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;trioxepan-4-ylcarbamic acid is sourced from PubChem (CID 175313888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).