1H-azepine;carbamic acid;hydrate

C7H12N2O3 — CID 174967003

IUPAC1H-azepine;carbamic acid;hydrate
SMILESC1=CC=CNC=C1.NC(=O)O.O
InChIInChI=1S/C6H7N.CH3NO2.H2O/c1-2-4-6-7-5-3-1;2-1(3)4;/h1-7H;2H2,(H,3,4);1H2
InChIKeyGSAYSXGRJDVICN-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.03
Rot. Bonds

About 1H-azepine;carbamic acid;hydrate

1H-azepine;carbamic acid;hydrate (PubChem CID 174967003) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1H-azepine;carbamic acid;hydrate.

Molecular Properties

Compound Name1H-azepine;carbamic acid;hydrate
PubChem CID174967003
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name1H-azepine;carbamic acid;hydrate
SMILESC1=CC=CNC=C1.NC(=O)O.O
InChIInChI=1S/C6H7N.CH3NO2.H2O/c1-2-4-6-7-5-3-1;2-1(3)4;/h1-7H;2H2,(H,3,4);1H2
InChIKeyGSAYSXGRJDVICN-UHFFFAOYSA-N
XLogP-0.03
TPSA106.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;carbamic acid;hydrate?
The IUPAC name of 1H-azepine;carbamic acid;hydrate (CID 174967003) is 1H-azepine;carbamic acid;hydrate.
What is the SMILES notation for 1H-azepine;carbamic acid;hydrate?
The canonical SMILES for 1H-azepine;carbamic acid;hydrate is C1=CC=CNC=C1.NC(=O)O.O.
What is the InChIKey of 1H-azepine;carbamic acid;hydrate?
The InChIKey is GSAYSXGRJDVICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.CH3NO2.H2O/c1-2-4-6-7-5-3-1;2-1(3)4;/h1-7H;2H2,(H,3,4);1H2.
What are the key properties of 1H-azepine;carbamic acid;hydrate?
1H-azepine;carbamic acid;hydrate has a molecular weight of 172.18 g/mol, XLogP of -0.03, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;carbamic acid;hydrate is sourced from PubChem (CID 174967003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).