4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one

C20H17NO2 — CID 151132636

IUPAC4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)C(CN=C=O)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C20H17NO2/c1-13(2)20(23)19(11-21-12-22)17-9-5-8-16-15-7-4-3-6-14(15)10-18(16)17/h3-9,19H,1,10-11H2,2H3
InChIKeyMUNUXDIROVTKGH-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.82
Rot. Bonds5

About 4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one

4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one (PubChem CID 151132636) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one
PubChem CID151132636
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)C(CN=C=O)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C20H17NO2/c1-13(2)20(23)19(11-21-12-22)17-9-5-8-16-15-7-4-3-6-14(15)10-18(16)17/h3-9,19H,1,10-11H2,2H3
InChIKeyMUNUXDIROVTKGH-UHFFFAOYSA-N
XLogP3.82
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one
CID 151590298
1-(9H-fluoren-1-yl)-2-methylprop-2-en-1-one;hydrate
CID 172842462
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
4-(9H-fluoren-1-yl)pentan-2-ol
CID 151971706
1-isocyanato-9H-fluorene;prop-1-ene
CID 159295729
2-(9H-fluoren-1-yl)butane-1,1,1-triol
CID 141018986
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
1-(1-isocyanatopropan-2-yl)-2-prop-1-en-2-ylbenzene
CID 140524479
acetic acid;1-(9H-fluoren-1-yloxy)-9H-fluorene
CID 162313144
1-[2-(9H-fluoren-1-yl)piperidin-1-yl]-2-methylprop-2-en-1-one
CID 151393743
1-(1-phenylethenyl)-9H-fluorene
CID 151698887
1-ethyl-9H-fluorene;prop-2-enoic acid
CID 175512160

Frequently Asked Questions

What is the IUPAC name of 4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one?
The IUPAC name of 4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one (CID 151132636) is 4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one.
What is the SMILES notation for 4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one?
The canonical SMILES for 4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one is C=C(C)C(=O)C(CN=C=O)c1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one?
The InChIKey is MUNUXDIROVTKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2/c1-13(2)20(23)19(11-21-12-22)17-9-5-8-16-15-7-4-3-6-14(15)10-18(16)17/h3-9,19H,1,10-11H2,2H3.
What are the key properties of 4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one?
4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one has a molecular weight of 303.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one is sourced from PubChem (CID 151132636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).