2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile

C15H12Cl2N2O4 — CID 168538053

IUPAC2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile
SMILESCC1(C)OC(=O)C(=CNc2c(Cl)cc(CC#N)cc2Cl)C(=O)O1
InChIInChI=1S/C15H12Cl2N2O4/c1-15(2)22-13(20)9(14(21)23-15)7-19-12-10(16)5-8(3-4-18)6-11(12)17/h5-7,19H,3H2,1-2H3
InChIKeyKKBHQUXRYDJPRI-UHFFFAOYSA-N
MW355.18 g/mol
LogP3.19
Rot. Bonds3

About 2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile

2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile (PubChem CID 168538053) has the molecular formula C15H12Cl2N2O4 and a molecular weight of 355.18 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile
PubChem CID168538053
Molecular FormulaC15H12Cl2N2O4
Molecular Weight355.18 g/mol
Exact Mass354.02
IUPAC Name2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile
SMILESCC1(C)OC(=O)C(=CNc2c(Cl)cc(CC#N)cc2Cl)C(=O)O1
InChIInChI=1S/C15H12Cl2N2O4/c1-15(2)22-13(20)9(14(21)23-15)7-19-12-10(16)5-8(3-4-18)6-11(12)17/h5-7,19H,3H2,1-2H3
InChIKeyKKBHQUXRYDJPRI-UHFFFAOYSA-N
XLogP3.19
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.19
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 2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile (CID 168538053) is 2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile is CC1(C)OC(=O)C(=CNc2c(Cl)cc(CC#N)cc2Cl)C(=O)O1.
What is the InChIKey of 2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile?
The InChIKey is KKBHQUXRYDJPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O4/c1-15(2)22-13(20)9(14(21)23-15)7-19-12-10(16)5-8(3-4-18)6-11(12)17/h5-7,19H,3H2,1-2H3.
What are the key properties of 2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile?
2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile has a molecular weight of 355.18 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 168538053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).