2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid

C12H15ClN2O2 — CID 84635488

IUPAC2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid
SMILESCc1cc(Cl)cc2c1N(CC(=O)O)CCCN2
InChIInChI=1S/C12H15ClN2O2/c1-8-5-9(13)6-10-12(8)15(7-11(16)17)4-2-3-14-10/h5-6,14H,2-4,7H2,1H3,(H,16,17)
InChIKeyPNMRREBZPJNUGM-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.36
Rot. Bonds2

About 2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid

2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid (PubChem CID 84635488) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid
PubChem CID84635488
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid
SMILESCc1cc(Cl)cc2c1N(CC(=O)O)CCCN2
InChIInChI=1S/C12H15ClN2O2/c1-8-5-9(13)6-10-12(8)15(7-11(16)17)4-2-3-14-10/h5-6,14H,2-4,7H2,1H3,(H,16,17)
InChIKeyPNMRREBZPJNUGM-UHFFFAOYSA-N
XLogP2.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid?
The IUPAC name of 2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid (CID 84635488) is 2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid?
The canonical SMILES for 2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid is Cc1cc(Cl)cc2c1N(CC(=O)O)CCCN2.
What is the InChIKey of 2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid?
The InChIKey is PNMRREBZPJNUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-8-5-9(13)6-10-12(8)15(7-11(16)17)4-2-3-14-10/h5-6,14H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid?
2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid has a molecular weight of 254.72 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid is sourced from PubChem (CID 84635488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).