2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid

C12H16N2O3 — CID 70210370

IUPAC2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid
SMILESCN1CC2CC=CC=C2NC(CC(=O)O)C1=O
InChIInChI=1S/C12H16N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-3,5,8,10,13H,4,6-7H2,1H3,(H,15,16)
InChIKeyMVDBRSPTICDXNX-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.35
Rot. Bonds2

About 2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid

2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid (PubChem CID 70210370) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid
PubChem CID70210370
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid
SMILESCN1CC2CC=CC=C2NC(CC(=O)O)C1=O
InChIInChI=1S/C12H16N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-3,5,8,10,13H,4,6-7H2,1H3,(H,15,16)
InChIKeyMVDBRSPTICDXNX-UHFFFAOYSA-N
XLogP0.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The IUPAC name of 2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid (CID 70210370) is 2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid is CN1CC2CC=CC=C2NC(CC(=O)O)C1=O.
What is the InChIKey of 2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The InChIKey is MVDBRSPTICDXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-3,5,8,10,13H,4,6-7H2,1H3,(H,15,16).
What are the key properties of 2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid has a molecular weight of 236.27 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxo-2,5,5a,6-tetrahydro-1H-1,4-benzodiazepin-2-yl)acetic acid is sourced from PubChem (CID 70210370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).