2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid

C17H13NO4 — CID 19359037

IUPAC2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c1-18-10(8-16(20)21)6-7-14(18)13-9-15(19)11-4-2-3-5-12(11)17(13)22/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyDJRCDVYLMXAJLE-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.11
Rot. Bonds3

About 2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid

2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid (PubChem CID 19359037) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid
PubChem CID19359037
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid
SMILESCn1c(CC(=O)O)ccc1C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c1-18-10(8-16(20)21)6-7-14(18)13-9-15(19)11-4-2-3-5-12(11)17(13)22/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyDJRCDVYLMXAJLE-UHFFFAOYSA-N
XLogP2.11
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.11
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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Related Compounds

2-[5-(1,4-dioxonaphthalen-2-yl)-1-octylpyrrol-2-yl]naphthalene-1,4-dione
CID 10696448
2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione
CID 10790497
2-(3-oxoinden-1-yl)acetic acid
CID 141275654
2-[1-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrol-2-yl]naphthalene-1,4-dione
CID 19359042
2-(1,5-dimethylpyrrol-2-yl)acetic acid
CID 23460407
2-(2-methoxyphenyl)naphthalene-1,4-dione
CID 71329809
2-(2-oxo-3-phenylpropyl)naphthalene-1,4-dione
CID 146979645
2-[1-(4-methoxyphenyl)-3-oxoinden-2-yl]acetic acid
CID 54555837
2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid
CID 23207490
(3S)-3-[(1,4-dioxonaphthalen-2-yl)amino]butanoic acid
CID 98207655
2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione
CID 164610153
2-(9-oxofluoren-1-yl)acetic acid
CID 12692062

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid (CID 19359037) is 2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid is Cn1c(CC(=O)O)ccc1C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid?
The InChIKey is DJRCDVYLMXAJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-18-10(8-16(20)21)6-7-14(18)13-9-15(19)11-4-2-3-5-12(11)17(13)22/h2-7,9H,8H2,1H3,(H,20,21).
What are the key properties of 2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid?
2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid has a molecular weight of 295.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,4-dioxonaphthalen-2-yl)-1-methylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 19359037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).