1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid

C16H14Cl2N2O2 — CID 69000971

IUPAC1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc2C1
InChIInChI=1S/C16H14Cl2N2O2/c17-13-6-5-12(9-14(13)18)20-8-7-19(16(21)22)10-11-3-1-2-4-15(11)20/h1-6,9H,7-8,10H2,(H,21,22)
InChIKeyNRXAFLFVUCOSOO-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.63
Rot. Bonds1

About 1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid

1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid (PubChem CID 69000971) has the molecular formula C16H14Cl2N2O2 and a molecular weight of 337.21 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
PubChem CID69000971
Molecular FormulaC16H14Cl2N2O2
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc2C1
InChIInChI=1S/C16H14Cl2N2O2/c17-13-6-5-12(9-14(13)18)20-8-7-19(16(21)22)10-11-3-1-2-4-15(11)20/h1-6,9H,7-8,10H2,(H,21,22)
InChIKeyNRXAFLFVUCOSOO-UHFFFAOYSA-N
XLogP4.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid (CID 69000971) is 1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid is O=C(O)N1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc2C1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
The InChIKey is NRXAFLFVUCOSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2/c17-13-6-5-12(9-14(13)18)20-8-7-19(16(21)22)10-11-3-1-2-4-15(11)20/h1-6,9H,7-8,10H2,(H,21,22).
What are the key properties of 1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid?
1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid has a molecular weight of 337.21 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid is sourced from PubChem (CID 69000971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).