4-(butylamino)-1-methyl-3-nitroquinolin-2-one

C14H17N3O3 — CID 2877741

IUPAC4-(butylamino)-1-methyl-3-nitroquinolin-2-one
SMILESCCCCNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12
InChIInChI=1S/C14H17N3O3/c1-3-4-9-15-12-10-7-5-6-8-11(10)16(2)14(18)13(12)17(19)20/h5-8,15H,3-4,9H2,1-2H3
InChIKeyQNMRBWVVKZOBKY-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.66
Rot. Bonds5

About 4-(butylamino)-1-methyl-3-nitroquinolin-2-one

4-(butylamino)-1-methyl-3-nitroquinolin-2-one (PubChem CID 2877741) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-(butylamino)-1-methyl-3-nitroquinolin-2-one.

Molecular Properties

Compound Name4-(butylamino)-1-methyl-3-nitroquinolin-2-one
PubChem CID2877741
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-(butylamino)-1-methyl-3-nitroquinolin-2-one
SMILESCCCCNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12
InChIInChI=1S/C14H17N3O3/c1-3-4-9-15-12-10-7-5-6-8-11(10)16(2)14(18)13(12)17(19)20/h5-8,15H,3-4,9H2,1-2H3
InChIKeyQNMRBWVVKZOBKY-UHFFFAOYSA-N
XLogP2.66
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(butylamino)-1-methyl-3-nitroquinolin-2-one?
The IUPAC name of 4-(butylamino)-1-methyl-3-nitroquinolin-2-one (CID 2877741) is 4-(butylamino)-1-methyl-3-nitroquinolin-2-one.
What is the SMILES notation for 4-(butylamino)-1-methyl-3-nitroquinolin-2-one?
The canonical SMILES for 4-(butylamino)-1-methyl-3-nitroquinolin-2-one is CCCCNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12.
What is the InChIKey of 4-(butylamino)-1-methyl-3-nitroquinolin-2-one?
The InChIKey is QNMRBWVVKZOBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-4-9-15-12-10-7-5-6-8-11(10)16(2)14(18)13(12)17(19)20/h5-8,15H,3-4,9H2,1-2H3.
What are the key properties of 4-(butylamino)-1-methyl-3-nitroquinolin-2-one?
4-(butylamino)-1-methyl-3-nitroquinolin-2-one has a molecular weight of 275.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-1-methyl-3-nitroquinolin-2-one is sourced from PubChem (CID 2877741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).