5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile

C14H10BrFN2O4 — CID 168539895

IUPAC5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile
SMILESCC1(C)OC(=O)C(=CNc2cc(F)c(Br)cc2C#N)C(=O)O1
InChIInChI=1S/C14H10BrFN2O4/c1-14(2)21-12(19)8(13(20)22-14)6-18-11-4-10(16)9(15)3-7(11)5-17/h3-4,6,18H,1-2H3
InChIKeyGESKJEPXJCVXIN-UHFFFAOYSA-N
MW369.15 g/mol
LogP2.59
Rot. Bonds2

About 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile

5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile (PubChem CID 168539895) has the molecular formula C14H10BrFN2O4 and a molecular weight of 369.15 g/mol. Its IUPAC name is 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile
PubChem CID168539895
Molecular FormulaC14H10BrFN2O4
Molecular Weight369.15 g/mol
Exact Mass367.98
IUPAC Name5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile
SMILESCC1(C)OC(=O)C(=CNc2cc(F)c(Br)cc2C#N)C(=O)O1
InChIInChI=1S/C14H10BrFN2O4/c1-14(2)21-12(19)8(13(20)22-14)6-18-11-4-10(16)9(15)3-7(11)5-17/h3-4,6,18H,1-2H3
InChIKeyGESKJEPXJCVXIN-UHFFFAOYSA-N
XLogP2.59
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.15
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile?
The IUPAC name of 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile (CID 168539895) is 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile.
What is the SMILES notation for 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile?
The canonical SMILES for 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile is CC1(C)OC(=O)C(=CNc2cc(F)c(Br)cc2C#N)C(=O)O1.
What is the InChIKey of 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile?
The InChIKey is GESKJEPXJCVXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O4/c1-14(2)21-12(19)8(13(20)22-14)6-18-11-4-10(16)9(15)3-7(11)5-17/h3-4,6,18H,1-2H3.
What are the key properties of 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile?
5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile has a molecular weight of 369.15 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorobenzonitrile is sourced from PubChem (CID 168539895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).