2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione

C19H19NO3 — CID 101432721

IUPAC2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione
SMILESCc1c(NC2CCCCC2)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19NO3/c1-11-15-16(21)13-9-5-6-10-14(13)17(22)18(15)23-19(11)20-12-7-3-2-4-8-12/h5-6,9-10,12,20H,2-4,7-8H2,1H3
InChIKeyKRDHNODWMYYWNX-UHFFFAOYSA-N
MW309.36 g/mol
LogP4.11
Rot. Bonds2

About 2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione

2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione (PubChem CID 101432721) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione
PubChem CID101432721
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione
SMILESCc1c(NC2CCCCC2)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19NO3/c1-11-15-16(21)13-9-5-6-10-14(13)17(22)18(15)23-19(11)20-12-7-3-2-4-8-12/h5-6,9-10,12,20H,2-4,7-8H2,1H3
InChIKeyKRDHNODWMYYWNX-UHFFFAOYSA-N
XLogP4.11
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione (CID 101432721) is 2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione is Cc1c(NC2CCCCC2)oc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione?
The InChIKey is KRDHNODWMYYWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-11-15-16(21)13-9-5-6-10-14(13)17(22)18(15)23-19(11)20-12-7-3-2-4-8-12/h5-6,9-10,12,20H,2-4,7-8H2,1H3.
What are the key properties of 2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione?
2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione has a molecular weight of 309.36 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-3-methylbenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 101432721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).