(3Z)-2,5-benzodiazocine-6-carboxylic acid

C11H8N2O2 — CID 69408934

IUPAC(3Z)-2,5-benzodiazocine-6-carboxylic acid
SMILESO=C(O)/C1=N/C=C\N=C/c2ccccc21
InChIInChI=1S/C11H8N2O2/c14-11(15)10-9-4-2-1-3-8(9)7-12-5-6-13-10/h1-7H,(H,14,15)/b6-5-,8-7-,10-9-,12-5-,12-7-,13-6-,13-10+
InChIKeyQHDFRDBTHNTHKP-MOWWUCBXSA-N
MW200.20 g/mol
LogP1.46
Rot. Bonds1

About (3Z)-2,5-benzodiazocine-6-carboxylic acid

(3Z)-2,5-benzodiazocine-6-carboxylic acid (PubChem CID 69408934) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is (3Z)-2,5-benzodiazocine-6-carboxylic acid.

Molecular Properties

Compound Name(3Z)-2,5-benzodiazocine-6-carboxylic acid
PubChem CID69408934
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name(3Z)-2,5-benzodiazocine-6-carboxylic acid
SMILESO=C(O)/C1=N/C=C\N=C/c2ccccc21
InChIInChI=1S/C11H8N2O2/c14-11(15)10-9-4-2-1-3-8(9)7-12-5-6-13-10/h1-7H,(H,14,15)/b6-5-,8-7-,10-9-,12-5-,12-7-,13-6-,13-10+
InChIKeyQHDFRDBTHNTHKP-MOWWUCBXSA-N
XLogP1.46
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-carboxybenzoate;thallium(1+)
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CID 66717184
hydron;phthalic acid
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Frequently Asked Questions

What is the IUPAC name of (3Z)-2,5-benzodiazocine-6-carboxylic acid?
The IUPAC name of (3Z)-2,5-benzodiazocine-6-carboxylic acid (CID 69408934) is (3Z)-2,5-benzodiazocine-6-carboxylic acid.
What is the SMILES notation for (3Z)-2,5-benzodiazocine-6-carboxylic acid?
The canonical SMILES for (3Z)-2,5-benzodiazocine-6-carboxylic acid is O=C(O)/C1=N/C=C\N=C/c2ccccc21.
What is the InChIKey of (3Z)-2,5-benzodiazocine-6-carboxylic acid?
The InChIKey is QHDFRDBTHNTHKP-MOWWUCBXSA-N. The full InChI is InChI=1S/C11H8N2O2/c14-11(15)10-9-4-2-1-3-8(9)7-12-5-6-13-10/h1-7H,(H,14,15)/b6-5-,8-7-,10-9-,12-5-,12-7-,13-6-,13-10+.
What are the key properties of (3Z)-2,5-benzodiazocine-6-carboxylic acid?
(3Z)-2,5-benzodiazocine-6-carboxylic acid has a molecular weight of 200.20 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,5-benzodiazocine-6-carboxylic acid is sourced from PubChem (CID 69408934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).