4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide

C12H13N3O2 — CID 3237634

IUPAC4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide
SMILESCC(C)NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C12H13N3O2/c1-7(2)13-12(17)10-8-5-3-4-6-9(8)11(16)15-14-10/h3-7H,1-2H3,(H,13,17)(H,15,16)
InChIKeySBDUBOWKTVENBP-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.06
Rot. Bonds2

About 4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide

4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide (PubChem CID 3237634) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide
PubChem CID3237634
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide
SMILESCC(C)NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C12H13N3O2/c1-7(2)13-12(17)10-8-5-3-4-6-9(8)11(16)15-14-10/h3-7H,1-2H3,(H,13,17)(H,15,16)
InChIKeySBDUBOWKTVENBP-UHFFFAOYSA-N
XLogP1.06
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide (CID 3237634) is 4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide is CC(C)NC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide?
The InChIKey is SBDUBOWKTVENBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-7(2)13-12(17)10-8-5-3-4-6-9(8)11(16)15-14-10/h3-7H,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide?
4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide has a molecular weight of 231.25 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-propan-2-yl-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 3237634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).