1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide

C13H11N3O — CID 154629735

IUPAC1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide
SMILESNC(=O)C1=CC2=CN=Cc3ccccc3N2C1
InChIInChI=1S/C13H11N3O/c14-13(17)10-5-11-7-15-6-9-3-1-2-4-12(9)16(11)8-10/h1-7H,8H2,(H2,14,17)
InChIKeySHQXHCSRBLNFEW-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.19
Rot. Bonds1

About 1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide

1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide (PubChem CID 154629735) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide.

Molecular Properties

Compound Name1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide
PubChem CID154629735
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide
SMILESNC(=O)C1=CC2=CN=Cc3ccccc3N2C1
InChIInChI=1S/C13H11N3O/c14-13(17)10-5-11-7-15-6-9-3-1-2-4-12(9)16(11)8-10/h1-7H,8H2,(H2,14,17)
InChIKeySHQXHCSRBLNFEW-UHFFFAOYSA-N
XLogP1.19
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 1-naphthalen-1-yl-2H-quinoline-3-carboxylate
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1-[2-(2-oxopiperidin-1-yl)ethyl]-2H-1,5-naphthyridine-3-carboxamide
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1-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-1,5-naphthyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide?
The IUPAC name of 1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide (CID 154629735) is 1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide.
What is the SMILES notation for 1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide?
The canonical SMILES for 1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide is NC(=O)C1=CC2=CN=Cc3ccccc3N2C1.
What is the InChIKey of 1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide?
The InChIKey is SHQXHCSRBLNFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c14-13(17)10-5-11-7-15-6-9-3-1-2-4-12(9)16(11)8-10/h1-7H,8H2,(H2,14,17).
What are the key properties of 1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide?
1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide has a molecular weight of 225.25 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide is sourced from PubChem (CID 154629735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).