9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid

C12H9F3N2O4 — CID 161062008

IUPAC9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CC=C2C=NC=CN=C2C1
InChIInChI=1S/C10H8N2O2.C2HF3O2/c13-10(14)7-1-2-8-6-11-3-4-12-9(8)5-7;3-2(4,5)1(6)7/h1-4,6H,5H2,(H,13,14);(H,6,7)
InChIKeyUDNFHBNSNLYCGF-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.96
Rot. Bonds1

About 9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid

9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 161062008) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is 9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID161062008
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Name9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CC=C2C=NC=CN=C2C1
InChIInChI=1S/C10H8N2O2.C2HF3O2/c13-10(14)7-1-2-8-6-11-3-4-12-9(8)5-7;3-2(4,5)1(6)7/h1-4,6H,5H2,(H,13,14);(H,6,7)
InChIKeyUDNFHBNSNLYCGF-UHFFFAOYSA-N
XLogP1.96
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid (CID 161062008) is 9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1=CC=C2C=NC=CN=C2C1.
What is the InChIKey of 9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UDNFHBNSNLYCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.C2HF3O2/c13-10(14)7-1-2-8-6-11-3-4-12-9(8)5-7;3-2(4,5)1(6)7/h1-4,6H,5H2,(H,13,14);(H,6,7).
What are the key properties of 9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 302.21 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-1,4-benzodiazepine-8-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161062008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).