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

C17H18ClN3O2 — CID 10687975

IUPAC3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCCC(C)(C)Nc1c(NCc2ccc(C#N)cc2Cl)c(=O)c1=O
InChIInChI=1S/C17H18ClN3O2/c1-4-17(2,3)21-14-13(15(22)16(14)23)20-9-11-6-5-10(8-19)7-12(11)18/h5-7,20-21H,4,9H2,1-3H3
InChIKeyMBGBDHWFOGSHGW-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.02
Rot. Bonds6

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

3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (PubChem CID 10687975) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
PubChem CID10687975
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
SMILESCCC(C)(C)Nc1c(NCc2ccc(C#N)cc2Cl)c(=O)c1=O
InChIInChI=1S/C17H18ClN3O2/c1-4-17(2,3)21-14-13(15(22)16(14)23)20-9-11-6-5-10(8-19)7-12(11)18/h5-7,20-21H,4,9H2,1-3H3
InChIKeyMBGBDHWFOGSHGW-UHFFFAOYSA-N
XLogP3.02
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile (CID 10687975) is 3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile is CCC(C)(C)Nc1c(NCc2ccc(C#N)cc2Cl)c(=O)c1=O.
What is the InChIKey of 3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
The InChIKey is MBGBDHWFOGSHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-4-17(2,3)21-14-13(15(22)16(14)23)20-9-11-6-5-10(8-19)7-12(11)18/h5-7,20-21H,4,9H2,1-3H3.
What are the key properties of 3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile?
3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile has a molecular weight of 331.80 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 10687975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).