3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one

C16H17ClN2O2 — CID 175144167

IUPAC3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one
SMILESCNC1=CCC(NC)(C2OC(=O)c3cc(Cl)ccc32)C=C1
InChIInChI=1S/C16H17ClN2O2/c1-18-11-5-7-16(19-2,8-6-11)14-12-4-3-10(17)9-13(12)15(20)21-14/h3-7,9,14,18-19H,8H2,1-2H3
InChIKeyMURXWOAHRDXZEV-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.57
Rot. Bonds3

About 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one

3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one (PubChem CID 175144167) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one
PubChem CID175144167
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one
SMILESCNC1=CCC(NC)(C2OC(=O)c3cc(Cl)ccc32)C=C1
InChIInChI=1S/C16H17ClN2O2/c1-18-11-5-7-16(19-2,8-6-11)14-12-4-3-10(17)9-13(12)15(20)21-14/h3-7,9,14,18-19H,8H2,1-2H3
InChIKeyMURXWOAHRDXZEV-UHFFFAOYSA-N
XLogP2.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one?
The IUPAC name of 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one (CID 175144167) is 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one is CNC1=CCC(NC)(C2OC(=O)c3cc(Cl)ccc32)C=C1.
What is the InChIKey of 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one?
The InChIKey is MURXWOAHRDXZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-18-11-5-7-16(19-2,8-6-11)14-12-4-3-10(17)9-13(12)15(20)21-14/h3-7,9,14,18-19H,8H2,1-2H3.
What are the key properties of 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one?
3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one has a molecular weight of 304.78 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-bis(methylamino)cyclohexa-2,4-dien-1-yl]-6-chloro-3H-2-benzofuran-1-one is sourced from PubChem (CID 175144167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).