3-(7-iminoazepin-2-yl)propane-1,2-diol

C9H12N2O2 — CID 18428503

IUPAC3-(7-iminoazepin-2-yl)propane-1,2-diol
SMILES[H]/N=c1\ccccc(CC(O)CO)n1
InChIInChI=1S/C9H12N2O2/c10-9-4-2-1-3-7(11-9)5-8(13)6-12/h1-4,8,10,12-13H,5-6H2/b10-9+
InChIKeyLILZLMPLVRDHLA-MDZDMXLPSA-N
MW180.21 g/mol
LogP-0.54
Rot. Bonds3

About 3-(7-iminoazepin-2-yl)propane-1,2-diol

3-(7-iminoazepin-2-yl)propane-1,2-diol (PubChem CID 18428503) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(7-iminoazepin-2-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(7-iminoazepin-2-yl)propane-1,2-diol
PubChem CID18428503
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(7-iminoazepin-2-yl)propane-1,2-diol
SMILES[H]/N=c1\ccccc(CC(O)CO)n1
InChIInChI=1S/C9H12N2O2/c10-9-4-2-1-3-7(11-9)5-8(13)6-12/h1-4,8,10,12-13H,5-6H2/b10-9+
InChIKeyLILZLMPLVRDHLA-MDZDMXLPSA-N
XLogP-0.54
TPSA77.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-iminoazepin-2-yl)propane-1,2-diol?
The IUPAC name of 3-(7-iminoazepin-2-yl)propane-1,2-diol (CID 18428503) is 3-(7-iminoazepin-2-yl)propane-1,2-diol.
What is the SMILES notation for 3-(7-iminoazepin-2-yl)propane-1,2-diol?
The canonical SMILES for 3-(7-iminoazepin-2-yl)propane-1,2-diol is [H]/N=c1\ccccc(CC(O)CO)n1.
What is the InChIKey of 3-(7-iminoazepin-2-yl)propane-1,2-diol?
The InChIKey is LILZLMPLVRDHLA-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-9-4-2-1-3-7(11-9)5-8(13)6-12/h1-4,8,10,12-13H,5-6H2/b10-9+.
What are the key properties of 3-(7-iminoazepin-2-yl)propane-1,2-diol?
3-(7-iminoazepin-2-yl)propane-1,2-diol has a molecular weight of 180.21 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-iminoazepin-2-yl)propane-1,2-diol is sourced from PubChem (CID 18428503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).