2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione

C19H16N2O4 — CID 3757176

IUPAC2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione
SMILESCOCCCn1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H16N2O4/c1-25-10-4-9-21-19(24)14-8-7-13-15(16(14)20-21)18(23)12-6-3-2-5-11(12)17(13)22/h2-3,5-8,20H,4,9-10H2,1H3
InChIKeyFMLSLAZWJRMBAY-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.14
Rot. Bonds4

About 2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione

2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione (PubChem CID 3757176) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione.

Molecular Properties

Compound Name2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione
PubChem CID3757176
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione
SMILESCOCCCn1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H16N2O4/c1-25-10-4-9-21-19(24)14-8-7-13-15(16(14)20-21)18(23)12-6-3-2-5-11(12)17(13)22/h2-3,5-8,20H,4,9-10H2,1H3
InChIKeyFMLSLAZWJRMBAY-UHFFFAOYSA-N
XLogP2.14
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 25530
CID 25530
CID 14898720
CID 14898720
CID 2847852
CID 2847852
CID 103086
CID 103086
CID 2847380
CID 2847380
CID 4357194
CID 4357194
CID 5162639
CID 5162639
CID 3126077
CID 3126077
CID 2847625
CID 2847625
CID 3126078
CID 3126078
CID 67192
CID 67192
CID 83424
CID 83424

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The IUPAC name of 2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione (CID 3757176) is 2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione.
What is the SMILES notation for 2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The canonical SMILES for 2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione is COCCCn1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O.
What is the InChIKey of 2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The InChIKey is FMLSLAZWJRMBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-25-10-4-9-21-19(24)14-8-7-13-15(16(14)20-21)18(23)12-6-3-2-5-11(12)17(13)22/h2-3,5-8,20H,4,9-10H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione has a molecular weight of 336.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione is sourced from PubChem (CID 3757176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).