3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one

C15H15N3O3 — CID 82517035

IUPAC3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)ccc1CNC1CC1
InChIInChI=1S/C15H15N3O3/c19-15-11(9-16-12-4-5-12)3-8-14(17-15)10-1-6-13(7-2-10)18(20)21/h1-3,6-8,12,16H,4-5,9H2,(H,17,19)
InChIKeyWTWHNGZXSDCRQS-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.20
Rot. Bonds5

About 3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one

3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one (PubChem CID 82517035) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one
PubChem CID82517035
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)ccc1CNC1CC1
InChIInChI=1S/C15H15N3O3/c19-15-11(9-16-12-4-5-12)3-8-14(17-15)10-1-6-13(7-2-10)18(20)21/h1-3,6-8,12,16H,4-5,9H2,(H,17,19)
InChIKeyWTWHNGZXSDCRQS-UHFFFAOYSA-N
XLogP2.20
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
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-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one?
The IUPAC name of 3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one (CID 82517035) is 3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one is O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)ccc1CNC1CC1.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one?
The InChIKey is WTWHNGZXSDCRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-15-11(9-16-12-4-5-12)3-8-14(17-15)10-1-6-13(7-2-10)18(20)21/h1-3,6-8,12,16H,4-5,9H2,(H,17,19).
What are the key properties of 3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one?
3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one has a molecular weight of 285.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-6-(4-nitrophenyl)-1H-pyridin-2-one is sourced from PubChem (CID 82517035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).