acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid

C11H13N3O3 — CID 66970417

IUPACacetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid
SMILESCC(=O)N(C(=O)O)C1CCCc2nccnc21
InChIInChI=1S/C11H13N3O3/c1-7(15)14(11(16)17)9-4-2-3-8-10(9)13-6-5-12-8/h5-6,9H,2-4H2,1H3,(H,16,17)
InChIKeyBEXHAARJNZIXHW-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.38
Rot. Bonds1

About acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid

acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid (PubChem CID 66970417) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid.

Molecular Properties

Compound Nameacetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid
PubChem CID66970417
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Nameacetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid
SMILESCC(=O)N(C(=O)O)C1CCCc2nccnc21
InChIInChI=1S/C11H13N3O3/c1-7(15)14(11(16)17)9-4-2-3-8-10(9)13-6-5-12-8/h5-6,9H,2-4H2,1H3,(H,16,17)
InChIKeyBEXHAARJNZIXHW-UHFFFAOYSA-N
XLogP1.38
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid?
The IUPAC name of acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid (CID 66970417) is acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid.
What is the SMILES notation for acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid?
The canonical SMILES for acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid is CC(=O)N(C(=O)O)C1CCCc2nccnc21.
What is the InChIKey of acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid?
The InChIKey is BEXHAARJNZIXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7(15)14(11(16)17)9-4-2-3-8-10(9)13-6-5-12-8/h5-6,9H,2-4H2,1H3,(H,16,17).
What are the key properties of acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid?
acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid has a molecular weight of 235.24 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl(5,6,7,8-tetrahydroquinoxalin-5-yl)carbamic acid is sourced from PubChem (CID 66970417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).