4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile

C19H15N3O2 — CID 10852956

IUPAC4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
SMILESC[C@H](Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C19H15N3O2/c1-12(14-5-3-2-4-6-14)21-16-17(19(24)18(16)23)22-15-9-7-13(11-20)8-10-15/h2-10,12,21-22H,1H3/t12-/m0/s1
InChIKeyQMQQLTGPBDNOMN-LBPRGKRZSA-N
MW317.35 g/mol
LogP3.07
Rot. Bonds5

About 4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile

4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile (PubChem CID 10852956) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
PubChem CID10852956
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
SMILESC[C@H](Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C19H15N3O2/c1-12(14-5-3-2-4-6-14)21-16-17(19(24)18(16)23)22-15-9-7-13(11-20)8-10-15/h2-10,12,21-22H,1H3/t12-/m0/s1
InChIKeyQMQQLTGPBDNOMN-LBPRGKRZSA-N
XLogP3.07
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(+)-(R)-4-[3,4-dioxo-2-(1,2,2-trimethyl-propylamino)-cyclobut-1-enylamino]-3-ethylbenzonitrile
CID 9883778
4-[[2-(3,3-Dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 9948155
4-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
CID 10519534
(+)-(R)-4-[3,4-dioxo-2-(1,2,2-trimethyl-propylamino)-cyclobut-1-enylamino]-benzonitrile
CID 10613948
N-benzyl-2-cyano-3-(4-acetamidophenyl)prop-2-enamide
CID 2382424
2-cyano-N-cyclohexyl-3-(4-acetamidophenyl)prop-2-enamide
CID 2404077
(E)-3-(4-acetamidophenyl)-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide
CID 5943627
4-[[2-(Tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 9860199
4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 10498135
4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-methylbenzonitrile
CID 10710164
2-[4-[[2-(3,3-Dimethylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]acetonitrile
CID 44272426
3,4-Bis(4-tert-butylanilino)cyclobut-3-ene-1,2-dione
CID 46845217

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile?
The IUPAC name of 4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile (CID 10852956) is 4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile is C[C@H](Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile?
The InChIKey is QMQQLTGPBDNOMN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-12(14-5-3-2-4-6-14)21-16-17(19(24)18(16)23)22-15-9-7-13(11-20)8-10-15/h2-10,12,21-22H,1H3/t12-/m0/s1.
What are the key properties of 4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile?
4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile has a molecular weight of 317.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile is sourced from PubChem (CID 10852956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).