2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione

C18H17NO4 — CID 19359042

IUPAC2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione
SMILESCC(CO)(CO)n1cccc1C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17NO4/c1-18(10-20,11-21)19-8-4-7-15(19)14-9-16(22)12-5-2-3-6-13(12)17(14)23/h2-9,20-21H,10-11H2,1H3
InChIKeyIFHHYQIKDSGKNE-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.65
Rot. Bonds4

About 2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione

2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione (PubChem CID 19359042) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione
PubChem CID19359042
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione
SMILESCC(CO)(CO)n1cccc1C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17NO4/c1-18(10-20,11-21)19-8-4-7-15(19)14-9-16(22)12-5-2-3-6-13(12)17(14)23/h2-9,20-21H,10-11H2,1H3
InChIKeyIFHHYQIKDSGKNE-UHFFFAOYSA-N
XLogP1.65
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid
CID 19359037
2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione
CID 10790497
2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione
CID 10696448
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione
CID 164610153
2-(2-methoxyphenyl)naphthalene-1,4-dione
CID 71329809
2-(6-chloroimidazo[1,2-b]pyridazin-3-yl)naphthalene-1,4-dione
CID 45141514
2-methylnaphthalene-1,4-dione
CID 102070817
2-(2,2,2-trichloro-1-hydroxyethyl)naphthalene-1,4-dione
CID 14831726
2-(2,5-dimethyl-1H-pyrrol-3-yl)naphthalene-1,4-dione
CID 11021338
2-(3,5-difluorophenyl)naphthalene-1,4-dione
CID 135012778
2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione
CID 89436390

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione?
The IUPAC name of 2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione (CID 19359042) is 2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione is CC(CO)(CO)n1cccc1C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione?
The InChIKey is IFHHYQIKDSGKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-18(10-20,11-21)19-8-4-7-15(19)14-9-16(22)12-5-2-3-6-13(12)17(14)23/h2-9,20-21H,10-11H2,1H3.
What are the key properties of 2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione?
2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione has a molecular weight of 311.34 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione is sourced from PubChem (CID 19359042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).