1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid

C12H16N2O2 — CID 155145512

IUPAC1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid
SMILESO=C(O)NC1CCCc2ccccc2NC1
InChIInChI=1S/C12H16N2O2/c15-12(16)14-10-6-3-5-9-4-1-2-7-11(9)13-8-10/h1-2,4,7,10,13-14H,3,5-6,8H2,(H,15,16)
InChIKeyLRWNTIPQWNPIAT-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.07
Rot. Bonds1

About 1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid

1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid (PubChem CID 155145512) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid.

Molecular Properties

Compound Name1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid
PubChem CID155145512
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid
SMILESO=C(O)NC1CCCc2ccccc2NC1
InChIInChI=1S/C12H16N2O2/c15-12(16)14-10-6-3-5-9-4-1-2-7-11(9)13-8-10/h1-2,4,7,10,13-14H,3,5-6,8H2,(H,15,16)
InChIKeyLRWNTIPQWNPIAT-UHFFFAOYSA-N
XLogP2.07
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid?
The IUPAC name of 1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid (CID 155145512) is 1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid.
What is the SMILES notation for 1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid?
The canonical SMILES for 1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid is O=C(O)NC1CCCc2ccccc2NC1.
What is the InChIKey of 1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid?
The InChIKey is LRWNTIPQWNPIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-12(16)14-10-6-3-5-9-4-1-2-7-11(9)13-8-10/h1-2,4,7,10,13-14H,3,5-6,8H2,(H,15,16).
What are the key properties of 1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid?
1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid has a molecular weight of 220.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexahydro-1-benzazocin-3-ylcarbamic acid is sourced from PubChem (CID 155145512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).