5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine

C18H15N3 — CID 171747038

IUPAC5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine
SMILESCN1C(c2ccc[nH]2)=Nc2ccccc2-c2ccccc21
InChIInChI=1S/C18H15N3/c1-21-17-11-5-3-8-14(17)13-7-2-4-9-15(13)20-18(21)16-10-6-12-19-16/h2-12,19H,1H3
InChIKeyBXGOQXRDGOFGOP-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.21
Rot. Bonds1

About 5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine

5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine (PubChem CID 171747038) has the molecular formula C18H15N3 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine.

Molecular Properties

Compound Name5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine
PubChem CID171747038
Molecular FormulaC18H15N3
Molecular Weight273.34 g/mol
Exact Mass273.13
IUPAC Name5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine
SMILESCN1C(c2ccc[nH]2)=Nc2ccccc2-c2ccccc21
InChIInChI=1S/C18H15N3/c1-21-17-11-5-3-8-14(17)13-7-2-4-9-15(13)20-18(21)16-10-6-12-19-16/h2-12,19H,1H3
InChIKeyBXGOQXRDGOFGOP-UHFFFAOYSA-N
XLogP4.21
TPSA31.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine?
The IUPAC name of 5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine (CID 171747038) is 5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine.
What is the SMILES notation for 5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine?
The canonical SMILES for 5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine is CN1C(c2ccc[nH]2)=Nc2ccccc2-c2ccccc21.
What is the InChIKey of 5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine?
The InChIKey is BXGOQXRDGOFGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3/c1-21-17-11-5-3-8-14(17)13-7-2-4-9-15(13)20-18(21)16-10-6-12-19-16/h2-12,19H,1H3.
What are the key properties of 5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine?
5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine has a molecular weight of 273.34 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(1H-pyrrol-2-yl)benzo[d][1,3]benzodiazepine is sourced from PubChem (CID 171747038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).