1H-azepine;carbamic acid

C7H10N2O2 — CID 157379965

IUPAC1H-azepine;carbamic acid
SMILESC1=CC=CNC=C1.NC(=O)O
InChIInChI=1S/C6H7N.CH3NO2/c1-2-4-6-7-5-3-1;2-1(3)4/h1-7H;2H2,(H,3,4)
InChIKeyBKTNYYLXYXLSCO-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.80
Rot. Bonds

About 1H-azepine;carbamic acid

1H-azepine;carbamic acid (PubChem CID 157379965) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 1H-azepine;carbamic acid.

Molecular Properties

Compound Name1H-azepine;carbamic acid
PubChem CID157379965
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name1H-azepine;carbamic acid
SMILESC1=CC=CNC=C1.NC(=O)O
InChIInChI=1S/C6H7N.CH3NO2/c1-2-4-6-7-5-3-1;2-1(3)4/h1-7H;2H2,(H,3,4)
InChIKeyBKTNYYLXYXLSCO-UHFFFAOYSA-N
XLogP0.80
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.80
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?
The IUPAC name of 1H-azepine;carbamic acid (CID 157379965) is 1H-azepine;carbamic acid.
What is the SMILES notation for 1H-azepine;carbamic acid?
The canonical SMILES for 1H-azepine;carbamic acid is C1=CC=CNC=C1.NC(=O)O.
What is the InChIKey of 1H-azepine;carbamic acid?
The InChIKey is BKTNYYLXYXLSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.CH3NO2/c1-2-4-6-7-5-3-1;2-1(3)4/h1-7H;2H2,(H,3,4).
What are the key properties of 1H-azepine;carbamic acid?
1H-azepine;carbamic acid has a molecular weight of 154.17 g/mol, XLogP of 0.80, 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 is sourced from PubChem (CID 157379965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).