3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile

C16H16ClN3O3 — CID 54573883

IUPAC3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCC(C)(CO)Nc1c(NCc2ccc(C#N)cc2Cl)c(=O)c1=O
InChIInChI=1S/C16H16ClN3O3/c1-16(2,8-21)20-13-12(14(22)15(13)23)19-7-10-4-3-9(6-18)5-11(10)17/h3-5,19-21H,7-8H2,1-2H3
InChIKeyZZFFEOPEIZSHRK-UHFFFAOYSA-N
MW333.78 g/mol
LogP1.60
Rot. Bonds6

About 3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile

3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (PubChem CID 54573883) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
PubChem CID54573883
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCC(C)(CO)Nc1c(NCc2ccc(C#N)cc2Cl)c(=O)c1=O
InChIInChI=1S/C16H16ClN3O3/c1-16(2,8-21)20-13-12(14(22)15(13)23)19-7-10-4-3-9(6-18)5-11(10)17/h3-5,19-21H,7-8H2,1-2H3
InChIKeyZZFFEOPEIZSHRK-UHFFFAOYSA-N
XLogP1.60
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(1-hydroxy-2-methylpropan-2-yl)amino]benzonitrile
CID 63093953
3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile
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3-(tert-butylamino)-4-[(2,4-dichlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 10663928
3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 102669016
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665024
3-chloro-4-[(2-chloro-4-cyanoanilino)methyl]benzamide
CID 107807922
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 18937427
N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665009
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (CID 54573883) is 3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile is CC(C)(CO)Nc1c(NCc2ccc(C#N)cc2Cl)c(=O)c1=O.
What is the InChIKey of 3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The InChIKey is ZZFFEOPEIZSHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-16(2,8-21)20-13-12(14(22)15(13)23)19-7-10-4-3-9(6-18)5-11(10)17/h3-5,19-21H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile has a molecular weight of 333.78 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 54573883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).