(2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile

C15H18N4O — CID 95049789

IUPAC(2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile
SMILESCCN(C[C@@H](C)C#N)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C15H18N4O/c1-3-18(10-12(2)8-16)11-19-15(20)14-7-5-4-6-13(14)9-17-19/h4-7,9,12H,3,10-11H2,1-2H3/t12-/m0/s1
InChIKeyGJUHBHHDTPOPIB-LBPRGKRZSA-N
MW270.34 g/mol
LogP1.84
Rot. Bonds5

About (2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile

(2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile (PubChem CID 95049789) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is (2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile
PubChem CID95049789
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name(2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile
SMILESCCN(C[C@@H](C)C#N)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C15H18N4O/c1-3-18(10-12(2)8-16)11-19-15(20)14-7-5-4-6-13(14)9-17-19/h4-7,9,12H,3,10-11H2,1-2H3/t12-/m0/s1
InChIKeyGJUHBHHDTPOPIB-LBPRGKRZSA-N
XLogP1.84
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile?
The IUPAC name of (2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile (CID 95049789) is (2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile.
What is the SMILES notation for (2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile?
The canonical SMILES for (2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile is CCN(C[C@@H](C)C#N)Cn1ncc2ccccc2c1=O.
What is the InChIKey of (2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile?
The InChIKey is GJUHBHHDTPOPIB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N4O/c1-3-18(10-12(2)8-16)11-19-15(20)14-7-5-4-6-13(14)9-17-19/h4-7,9,12H,3,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile?
(2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile has a molecular weight of 270.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[ethyl-[(1-oxophthalazin-2-yl)methyl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 95049789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).