2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile

C19H13N5O2 — CID 4791990

IUPAC2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile
SMILESCn1c(C(C#N)C(=O)c2n[nH]c(=O)c3ccccc23)nc2ccccc21
InChIInChI=1S/C19H13N5O2/c1-24-15-9-5-4-8-14(15)21-18(24)13(10-20)17(25)16-11-6-2-3-7-12(11)19(26)23-22-16/h2-9,13H,1H3,(H,23,26)
InChIKeyBKTNXPSHGUHDQW-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.30
Rot. Bonds3

About 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile

2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile (PubChem CID 4791990) has the molecular formula C19H13N5O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile
PubChem CID4791990
Molecular FormulaC19H13N5O2
Molecular Weight343.35 g/mol
Exact Mass343.11
IUPAC Name2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile
SMILESCn1c(C(C#N)C(=O)c2n[nH]c(=O)c3ccccc23)nc2ccccc21
InChIInChI=1S/C19H13N5O2/c1-24-15-9-5-4-8-14(15)21-18(24)13(10-20)17(25)16-11-6-2-3-7-12(11)19(26)23-22-16/h2-9,13H,1H3,(H,23,26)
InChIKeyBKTNXPSHGUHDQW-UHFFFAOYSA-N
XLogP2.30
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25390317
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
CID 78869260
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25333684
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 129358178
(2R)-2-(1-methylbenzimidazol-2-yl)-3-(1-methylbenzimidazol-5-yl)-3-oxopropanenitrile
CID 97254457
N-[(Z)-1-(1-methylbenzimidazol-2-yl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 8785024
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78895479
5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78869242

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile (CID 4791990) is 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile is Cn1c(C(C#N)C(=O)c2n[nH]c(=O)c3ccccc23)nc2ccccc21.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile?
The InChIKey is BKTNXPSHGUHDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2/c1-24-15-9-5-4-8-14(15)21-18(24)13(10-20)17(25)16-11-6-2-3-7-12(11)19(26)23-22-16/h2-9,13H,1H3,(H,23,26).
What are the key properties of 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile?
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile has a molecular weight of 343.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile is sourced from PubChem (CID 4791990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).