3-(1,4-benzodiazepin-1-yl)propanoic acid

C12H12N2O2 — CID 174448825

IUPAC3-(1,4-benzodiazepin-1-yl)propanoic acid
SMILESO=C(O)CCN1C=CN=Cc2ccccc21
InChIInChI=1S/C12H12N2O2/c15-12(16)5-7-14-8-6-13-9-10-3-1-2-4-11(10)14/h1-4,6,8-9H,5,7H2,(H,15,16)
InChIKeyACRORTAWLYLBQL-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.87
Rot. Bonds3

About 3-(1,4-benzodiazepin-1-yl)propanoic acid

3-(1,4-benzodiazepin-1-yl)propanoic acid (PubChem CID 174448825) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(1,4-benzodiazepin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,4-benzodiazepin-1-yl)propanoic acid
PubChem CID174448825
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-(1,4-benzodiazepin-1-yl)propanoic acid
SMILESO=C(O)CCN1C=CN=Cc2ccccc21
InChIInChI=1S/C12H12N2O2/c15-12(16)5-7-14-8-6-13-9-10-3-1-2-4-11(10)14/h1-4,6,8-9H,5,7H2,(H,15,16)
InChIKeyACRORTAWLYLBQL-UHFFFAOYSA-N
XLogP1.87
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-benzodiazepin-1-yl)propanoic acid?
The IUPAC name of 3-(1,4-benzodiazepin-1-yl)propanoic acid (CID 174448825) is 3-(1,4-benzodiazepin-1-yl)propanoic acid.
What is the SMILES notation for 3-(1,4-benzodiazepin-1-yl)propanoic acid?
The canonical SMILES for 3-(1,4-benzodiazepin-1-yl)propanoic acid is O=C(O)CCN1C=CN=Cc2ccccc21.
What is the InChIKey of 3-(1,4-benzodiazepin-1-yl)propanoic acid?
The InChIKey is ACRORTAWLYLBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-12(16)5-7-14-8-6-13-9-10-3-1-2-4-11(10)14/h1-4,6,8-9H,5,7H2,(H,15,16).
What are the key properties of 3-(1,4-benzodiazepin-1-yl)propanoic acid?
3-(1,4-benzodiazepin-1-yl)propanoic acid has a molecular weight of 216.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-benzodiazepin-1-yl)propanoic acid is sourced from PubChem (CID 174448825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).