1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one

C18H13NO2 — CID 151590298

IUPAC1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one
SMILESC=CC(=O)C(N=C=O)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C18H13NO2/c1-2-17(21)18(19-11-20)15-9-5-8-14-13-7-4-3-6-12(13)10-16(14)15/h2-9,18H,1,10H2
InChIKeyQIJDELCSCNNCMG-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.39
Rot. Bonds4

About 1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one

1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one (PubChem CID 151590298) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one.

Molecular Properties

Compound Name1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one
PubChem CID151590298
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one
SMILESC=CC(=O)C(N=C=O)c1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C18H13NO2/c1-2-17(21)18(19-11-20)15-9-5-8-14-13-7-4-3-6-12(13)10-16(14)15/h2-9,18H,1,10H2
InChIKeyQIJDELCSCNNCMG-UHFFFAOYSA-N
XLogP3.39
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.39
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

4-(9H-fluoren-1-yl)-5-isocyanato-2-methylpent-1-en-3-one
CID 151132636
1-isocyanato-9H-fluorene;prop-1-ene
CID 159295729
1-ethyl-9H-fluorene;prop-2-enoic acid
CID 175512160
bis(9H-fluorene);bis(prop-2-enoic acid)
CID 175756220
9H-fluorene;bis(prop-2-enoic acid)
CID 159231151
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
9H-fluoren-1-ol;prop-1-ene
CID 159607408
1-(9H-fluoren-1-yl)prop-2-en-1-one;styrene
CID 162095077
2-(9H-fluoren-1-yl)acetamide
CID 22939017
4-(9H-fluoren-1-yl)pentan-2-ol
CID 151971706
(1-prop-2-enoyloxy-9H-fluoren-2-yl) prop-2-enoate
CID 135397828
9H-fluorene-1-carboxamide
CID 18474131

Frequently Asked Questions

What is the IUPAC name of 1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one?
The IUPAC name of 1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one (CID 151590298) is 1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one.
What is the SMILES notation for 1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one?
The canonical SMILES for 1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one is C=CC(=O)C(N=C=O)c1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one?
The InChIKey is QIJDELCSCNNCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c1-2-17(21)18(19-11-20)15-9-5-8-14-13-7-4-3-6-12(13)10-16(14)15/h2-9,18H,1,10H2.
What are the key properties of 1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one?
1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one has a molecular weight of 275.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one is sourced from PubChem (CID 151590298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).