3-nitro-3-quinolin-7-ylbutanamide

C13H13N3O3 — CID 118484158

IUPAC3-nitro-3-quinolin-7-ylbutanamide
SMILESCC(CC(N)=O)(c1ccc2cccnc2c1)[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-13(16(18)19,8-12(14)17)10-5-4-9-3-2-6-15-11(9)7-10/h2-7H,8H2,1H3,(H2,14,17)
InChIKeyJXFVYBMNRXMULU-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.60
Rot. Bonds4

About 3-nitro-3-quinolin-7-ylbutanamide

3-nitro-3-quinolin-7-ylbutanamide (PubChem CID 118484158) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-nitro-3-quinolin-7-ylbutanamide.

Molecular Properties

Compound Name3-nitro-3-quinolin-7-ylbutanamide
PubChem CID118484158
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-nitro-3-quinolin-7-ylbutanamide
SMILESCC(CC(N)=O)(c1ccc2cccnc2c1)[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-13(16(18)19,8-12(14)17)10-5-4-9-3-2-6-15-11(9)7-10/h2-7H,8H2,1H3,(H2,14,17)
InChIKeyJXFVYBMNRXMULU-UHFFFAOYSA-N
XLogP1.60
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-nitro-3-quinolin-7-ylbutanamide?
The IUPAC name of 3-nitro-3-quinolin-7-ylbutanamide (CID 118484158) is 3-nitro-3-quinolin-7-ylbutanamide.
What is the SMILES notation for 3-nitro-3-quinolin-7-ylbutanamide?
The canonical SMILES for 3-nitro-3-quinolin-7-ylbutanamide is CC(CC(N)=O)(c1ccc2cccnc2c1)[N+](=O)[O-].
What is the InChIKey of 3-nitro-3-quinolin-7-ylbutanamide?
The InChIKey is JXFVYBMNRXMULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-13(16(18)19,8-12(14)17)10-5-4-9-3-2-6-15-11(9)7-10/h2-7H,8H2,1H3,(H2,14,17).
What are the key properties of 3-nitro-3-quinolin-7-ylbutanamide?
3-nitro-3-quinolin-7-ylbutanamide has a molecular weight of 259.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-3-quinolin-7-ylbutanamide is sourced from PubChem (CID 118484158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).