1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea

C16H14N4O2 — CID 7185924

IUPAC1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea
SMILESO=C(NCc1n[nH]c(=O)c2ccccc12)Nc1ccccc1
InChIInChI=1S/C16H14N4O2/c21-15-13-9-5-4-8-12(13)14(19-20-15)10-17-16(22)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)(H2,17,18,22)
InChIKeyOENMMSZMUQRYCC-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.24
Rot. Bonds3

About 1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea

1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea (PubChem CID 7185924) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea
PubChem CID7185924
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea
SMILESO=C(NCc1n[nH]c(=O)c2ccccc12)Nc1ccccc1
InChIInChI=1S/C16H14N4O2/c21-15-13-9-5-4-8-12(13)14(19-20-15)10-17-16(22)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)(H2,17,18,22)
InChIKeyOENMMSZMUQRYCC-UHFFFAOYSA-N
XLogP2.24
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea (CID 7185924) is 1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea is O=C(NCc1n[nH]c(=O)c2ccccc12)Nc1ccccc1.
What is the InChIKey of 1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea?
The InChIKey is OENMMSZMUQRYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-15-13-9-5-4-8-12(13)14(19-20-15)10-17-16(22)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)(H2,17,18,22).
What are the key properties of 1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea?
1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea has a molecular weight of 294.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-phenylurea is sourced from PubChem (CID 7185924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).