2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile

C17H18ClN3O2 — CID 10496756

IUPAC2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESC[C@@H](Nc1c(Nc2ccc(C#N)c(Cl)c2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C17H18ClN3O2/c1-9(17(2,3)4)20-13-14(16(23)15(13)22)21-11-6-5-10(8-19)12(18)7-11/h5-7,9,20-21H,1-4H3/t9-/m1/s1
InChIKeyNJHGOZBNLGCPQB-SECBINFHSA-N
MW331.80 g/mol
LogP3.40
Rot. Bonds4

About 2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile

2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (PubChem CID 10496756) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
PubChem CID10496756
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESC[C@@H](Nc1c(Nc2ccc(C#N)c(Cl)c2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C17H18ClN3O2/c1-9(17(2,3)4)20-13-14(16(23)15(13)22)21-11-6-5-10(8-19)12(18)7-11/h5-7,9,20-21H,1-4H3/t9-/m1/s1
InChIKeyNJHGOZBNLGCPQB-SECBINFHSA-N
XLogP3.40
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.40
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 2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (CID 10496756) is 2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is C[C@@H](Nc1c(Nc2ccc(C#N)c(Cl)c2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The InChIKey is NJHGOZBNLGCPQB-SECBINFHSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-9(17(2,3)4)20-13-14(16(23)15(13)22)21-11-6-5-10(8-19)12(18)7-11/h5-7,9,20-21H,1-4H3/t9-/m1/s1.
What are the key properties of 2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile has a molecular weight of 331.80 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is sourced from PubChem (CID 10496756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).