1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine

C13H16N2O3 — CID 62504015

IUPAC1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cccc(CNCC2CCC=CO2)c1
InChIInChI=1S/C13H16N2O3/c16-15(17)12-5-3-4-11(8-12)9-14-10-13-6-1-2-7-18-13/h2-5,7-8,13-14H,1,6,9-10H2
InChIKeyWTIUCYRGHDAQOZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.38
Rot. Bonds5

About 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine

1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine (PubChem CID 62504015) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine
PubChem CID62504015
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cccc(CNCC2CCC=CO2)c1
InChIInChI=1S/C13H16N2O3/c16-15(17)12-5-3-4-11(8-12)9-14-10-13-6-1-2-7-18-13/h2-5,7-8,13-14H,1,6,9-10H2
InChIKeyWTIUCYRGHDAQOZ-UHFFFAOYSA-N
XLogP2.38
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.38
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 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine (CID 62504015) is 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1cccc(CNCC2CCC=CO2)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine?
The InChIKey is WTIUCYRGHDAQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-15(17)12-5-3-4-11(8-12)9-14-10-13-6-1-2-7-18-13/h2-5,7-8,13-14H,1,6,9-10H2.
What are the key properties of 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine?
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine has a molecular weight of 248.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 62504015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).