2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide

C15H12N6O2 — CID 71118294

IUPAC2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide
SMILESNC(=O)c1ncc2[nH]ccc2n1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C8H6N2O.C7H6N4O/c11-8-7-4-2-1-3-6(7)5-9-10-8;8-6(12)7-10-3-5-4(11-7)1-2-9-5/h1-5H,(H,10,11);1-3,9H,(H2,8,12)
InChIKeyCEHJIPLOAHXEQS-UHFFFAOYSA-N
MW308.30 g/mol
LogP0.98
Rot. Bonds1

About 2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide

2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide (PubChem CID 71118294) has the molecular formula C15H12N6O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide
PubChem CID71118294
Molecular FormulaC15H12N6O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide
SMILESNC(=O)c1ncc2[nH]ccc2n1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C8H6N2O.C7H6N4O/c11-8-7-4-2-1-3-6(7)5-9-10-8;8-6(12)7-10-3-5-4(11-7)1-2-9-5/h1-5H,(H,10,11);1-3,9H,(H2,8,12)
InChIKeyCEHJIPLOAHXEQS-UHFFFAOYSA-N
XLogP0.98
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide?
The IUPAC name of 2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide (CID 71118294) is 2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide?
The canonical SMILES for 2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide is NC(=O)c1ncc2[nH]ccc2n1.O=c1[nH]ncc2ccccc12.
What is the InChIKey of 2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide?
The InChIKey is CEHJIPLOAHXEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O.C7H6N4O/c11-8-7-4-2-1-3-6(7)5-9-10-8;8-6(12)7-10-3-5-4(11-7)1-2-9-5/h1-5H,(H,10,11);1-3,9H,(H2,8,12).
What are the key properties of 2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide?
2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide has a molecular weight of 308.30 g/mol, XLogP of 0.98, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-phthalazin-1-one;5H-pyrrolo[3,2-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 71118294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).