bis(1H-azepin-3-yl)carbamic acid

C13H13N3O2 — CID 118076496

IUPACbis(1H-azepin-3-yl)carbamic acid
SMILESO=C(O)N(C1=CNC=CC=C1)C1=CNC=CC=C1
InChIInChI=1S/C13H13N3O2/c17-13(18)16(11-5-1-3-7-14-9-11)12-6-2-4-8-15-10-12/h1-10,14-15H,(H,17,18)
InChIKeyPEUXGUSDARRJRJ-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.00
Rot. Bonds2

About bis(1H-azepin-3-yl)carbamic acid

bis(1H-azepin-3-yl)carbamic acid (PubChem CID 118076496) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is bis(1H-azepin-3-yl)carbamic acid.

Molecular Properties

Compound Namebis(1H-azepin-3-yl)carbamic acid
PubChem CID118076496
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namebis(1H-azepin-3-yl)carbamic acid
SMILESO=C(O)N(C1=CNC=CC=C1)C1=CNC=CC=C1
InChIInChI=1S/C13H13N3O2/c17-13(18)16(11-5-1-3-7-14-9-11)12-6-2-4-8-15-10-12/h1-10,14-15H,(H,17,18)
InChIKeyPEUXGUSDARRJRJ-UHFFFAOYSA-N
XLogP2.00
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(1H-azepin-3-yl)carbamic acid?
The IUPAC name of bis(1H-azepin-3-yl)carbamic acid (CID 118076496) is bis(1H-azepin-3-yl)carbamic acid.
What is the SMILES notation for bis(1H-azepin-3-yl)carbamic acid?
The canonical SMILES for bis(1H-azepin-3-yl)carbamic acid is O=C(O)N(C1=CNC=CC=C1)C1=CNC=CC=C1.
What is the InChIKey of bis(1H-azepin-3-yl)carbamic acid?
The InChIKey is PEUXGUSDARRJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-13(18)16(11-5-1-3-7-14-9-11)12-6-2-4-8-15-10-12/h1-10,14-15H,(H,17,18).
What are the key properties of bis(1H-azepin-3-yl)carbamic acid?
bis(1H-azepin-3-yl)carbamic acid has a molecular weight of 243.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-azepin-3-yl)carbamic acid is sourced from PubChem (CID 118076496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).