4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one

C18H15N3O5 — CID 3619198

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H15N3O5/c1-20-13-5-3-2-4-12(13)16(17(18(20)22)21(23)24)19-9-11-6-7-14-15(8-11)26-10-25-14/h2-8,19H,9-10H2,1H3
InChIKeyWYUVXPGAFGFLFE-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.79
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one

4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one (PubChem CID 3619198) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one
PubChem CID3619198
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H15N3O5/c1-20-13-5-3-2-4-12(13)16(17(18(20)22)21(23)24)19-9-11-6-7-14-15(8-11)26-10-25-14/h2-8,19H,9-10H2,1H3
InChIKeyWYUVXPGAFGFLFE-UHFFFAOYSA-N
XLogP2.79
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one (CID 3619198) is 4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one is Cn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one?
The InChIKey is WYUVXPGAFGFLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-20-13-5-3-2-4-12(13)16(17(18(20)22)21(23)24)19-9-11-6-7-14-15(8-11)26-10-25-14/h2-8,19H,9-10H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one?
4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one has a molecular weight of 353.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-3-nitroquinolin-2-one is sourced from PubChem (CID 3619198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).