2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione

C17H15NO3 — CID 12640660

IUPAC2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione
SMILESCC(O)CN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIInChI=1S/C17H15NO3/c1-11(19)10-18-8-6-12(7-9-18)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,11,19H,10H2,1H3
InChIKeyMOMXEZPKKPCHCG-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.09
Rot. Bonds2

About 2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione

2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione (PubChem CID 12640660) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione
PubChem CID12640660
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione
SMILESCC(O)CN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIInChI=1S/C17H15NO3/c1-11(19)10-18-8-6-12(7-9-18)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,11,19H,10H2,1H3
InChIKeyMOMXEZPKKPCHCG-UHFFFAOYSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[4-(1,3-dioxoinden-2-ylidene)-1-pyridinyl]propanedioate
CID 12640612
2-cyclopenta-2,4-dien-1-ylideneindene-1,3-dione
CID 126552144
anthracene-9,10-dione;propane-1,2-diol
CID 174585361
6-(1,3-dioxoinden-2-ylidene)-1-methylpyridine-3-carboxamide
CID 726433
anthracene-9,10-dione;propane
CID 162068050
2-[(2S)-2-hydroxypropyl]naphtho[2,3-f]isoindole-1,3-dione
CID 102159608
1-[(2S)-2-hydroxypropyl]-3,4-dihydroquinolin-2-one
CID 103935304
ethane;bis(fluoren-9-one);methanol
CID 162250310
3,6-bis(1,3-dioxoinden-2-ylidene)piperazine-2,5-dione
CID 4528472
tris(fluoren-9-one);methane;methanol;propane
CID 158940113
2-[[(2S,3S)-3-hydroxybutan-2-yl]amino]isoindole-1,3-dione
CID 134896930
1-(benzotriazol-2-yl)propan-2-ol
CID 130122320

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione?
The IUPAC name of 2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione (CID 12640660) is 2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione.
What is the SMILES notation for 2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione?
The canonical SMILES for 2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione is CC(O)CN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1.
What is the InChIKey of 2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione?
The InChIKey is MOMXEZPKKPCHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11(19)10-18-8-6-12(7-9-18)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,11,19H,10H2,1H3.
What are the key properties of 2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione?
2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione has a molecular weight of 281.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxypropyl)-4-pyridinylidene]indene-1,3-dione is sourced from PubChem (CID 12640660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).