4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid

C16H10Cl2N2O2 — CID 2771832

IUPAC4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid
SMILESO=C(O)C1=CC(c2ccc(Cl)cc2Cl)=Nc2ccccc2N1
InChIInChI=1S/C16H10Cl2N2O2/c17-9-5-6-10(11(18)7-9)14-8-15(16(21)22)20-13-4-2-1-3-12(13)19-14/h1-8,20H,(H,21,22)
InChIKeyGIHGYKOUPZUEQT-UHFFFAOYSA-N
MW333.17 g/mol
LogP4.51
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid

4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid (PubChem CID 2771832) has the molecular formula C16H10Cl2N2O2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid
PubChem CID2771832
Molecular FormulaC16H10Cl2N2O2
Molecular Weight333.17 g/mol
Exact Mass332.01
IUPAC Name4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid
SMILESO=C(O)C1=CC(c2ccc(Cl)cc2Cl)=Nc2ccccc2N1
InChIInChI=1S/C16H10Cl2N2O2/c17-9-5-6-10(11(18)7-9)14-8-15(16(21)22)20-13-4-2-1-3-12(13)19-14/h1-8,20H,(H,21,22)
InChIKeyGIHGYKOUPZUEQT-UHFFFAOYSA-N
XLogP4.51
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid?
The IUPAC name of 4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid (CID 2771832) is 4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid?
The canonical SMILES for 4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid is O=C(O)C1=CC(c2ccc(Cl)cc2Cl)=Nc2ccccc2N1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid?
The InChIKey is GIHGYKOUPZUEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O2/c17-9-5-6-10(11(18)7-9)14-8-15(16(21)22)20-13-4-2-1-3-12(13)19-14/h1-8,20H,(H,21,22).
What are the key properties of 4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid?
4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid has a molecular weight of 333.17 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-1H-1,5-benzodiazepine-2-carboxylic acid is sourced from PubChem (CID 2771832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).