2-(2H-1,4-benzodiazepin-2-yl)acetic acid

C11H10N2O2 — CID 23291002

IUPAC2-(2H-1,4-benzodiazepin-2-yl)acetic acid
SMILESO=C(O)CC1C=NC=c2ccccc2=N1
InChIInChI=1S/C11H10N2O2/c14-11(15)5-9-7-12-6-8-3-1-2-4-10(8)13-9/h1-4,6-7,9H,5H2,(H,14,15)
InChIKeyYBVCQECBGHGDDT-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.03
Rot. Bonds2

About 2-(2H-1,4-benzodiazepin-2-yl)acetic acid

2-(2H-1,4-benzodiazepin-2-yl)acetic acid (PubChem CID 23291002) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(2H-1,4-benzodiazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(2H-1,4-benzodiazepin-2-yl)acetic acid
PubChem CID23291002
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name2-(2H-1,4-benzodiazepin-2-yl)acetic acid
SMILESO=C(O)CC1C=NC=c2ccccc2=N1
InChIInChI=1S/C11H10N2O2/c14-11(15)5-9-7-12-6-8-3-1-2-4-10(8)13-9/h1-4,6-7,9H,5H2,(H,14,15)
InChIKeyYBVCQECBGHGDDT-UHFFFAOYSA-N
XLogP-0.03
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,4-Benzodiazepin-4-yl)propanoic acid
CID 21951677
2-(3H-azepin-6-yl)acetic acid
CID 56999377
2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid
CID 123302492
2-(2H-1-benzazepin-2-yl)acetic acid
CID 140384824
2-(2H-1,4-benzodiazepin-2-yl)-2-oxoacetic acid
CID 140411488
4H-pyrido[4,3-c]azepine-3-carboxylic acid
CID 151610569
2,3-Dihydro-1,6-naphthyridine-2-carboxylic acid
CID 153678106

Frequently Asked Questions

What is the IUPAC name of 2-(2H-1,4-benzodiazepin-2-yl)acetic acid?
The IUPAC name of 2-(2H-1,4-benzodiazepin-2-yl)acetic acid (CID 23291002) is 2-(2H-1,4-benzodiazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(2H-1,4-benzodiazepin-2-yl)acetic acid?
The canonical SMILES for 2-(2H-1,4-benzodiazepin-2-yl)acetic acid is O=C(O)CC1C=NC=c2ccccc2=N1.
What is the InChIKey of 2-(2H-1,4-benzodiazepin-2-yl)acetic acid?
The InChIKey is YBVCQECBGHGDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-11(15)5-9-7-12-6-8-3-1-2-4-10(8)13-9/h1-4,6-7,9H,5H2,(H,14,15).
What are the key properties of 2-(2H-1,4-benzodiazepin-2-yl)acetic acid?
2-(2H-1,4-benzodiazepin-2-yl)acetic acid has a molecular weight of 202.21 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-1,4-benzodiazepin-2-yl)acetic acid is sourced from PubChem (CID 23291002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).