2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid

C14H15N3O2 — CID 15633462

IUPAC2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid
SMILESCN1c2ccccc2NC(CC(=O)O)c2cccn21
InChIInChI=1S/C14H15N3O2/c1-16-12-6-3-2-5-10(12)15-11(9-14(18)19)13-7-4-8-17(13)16/h2-8,11,15H,9H2,1H3,(H,18,19)
InChIKeyWKGVHIRRRGUYIO-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.33
Rot. Bonds2

About 2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid

2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid (PubChem CID 15633462) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid
PubChem CID15633462
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid
SMILESCN1c2ccccc2NC(CC(=O)O)c2cccn21
InChIInChI=1S/C14H15N3O2/c1-16-12-6-3-2-5-10(12)15-11(9-14(18)19)13-7-4-8-17(13)16/h2-8,11,15H,9H2,1H3,(H,18,19)
InChIKeyWKGVHIRRRGUYIO-UHFFFAOYSA-N
XLogP2.33
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid?
The IUPAC name of 2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid (CID 15633462) is 2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid.
What is the SMILES notation for 2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid?
The canonical SMILES for 2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid is CN1c2ccccc2NC(CC(=O)O)c2cccn21.
What is the InChIKey of 2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid?
The InChIKey is WKGVHIRRRGUYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-16-12-6-3-2-5-10(12)15-11(9-14(18)19)13-7-4-8-17(13)16/h2-8,11,15H,9H2,1H3,(H,18,19).
What are the key properties of 2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid?
2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid has a molecular weight of 257.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methyl-4,5-dihydropyrrolo[1,2-b][1,2,5]benzotriazepin-4-yl)acetic acid is sourced from PubChem (CID 15633462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).