N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide

C19H18N2O3 — CID 4078737

IUPACN-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide
SMILESCc1ccc2oc(C=[N+]([O-])c3ccc(N(C)C)cc3)cc(=O)c2c1
InChIInChI=1S/C19H18N2O3/c1-13-4-9-19-17(10-13)18(22)11-16(24-19)12-21(23)15-7-5-14(6-8-15)20(2)3/h4-12H,1-3H3
InChIKeyAYRFUXPKTFPXCA-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.43
Rot. Bonds3

About N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide

N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide (PubChem CID 4078737) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide
PubChem CID4078737
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC NameN-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide
SMILESCc1ccc2oc(C=[N+]([O-])c3ccc(N(C)C)cc3)cc(=O)c2c1
InChIInChI=1S/C19H18N2O3/c1-13-4-9-19-17(10-13)18(22)11-16(24-19)12-21(23)15-7-5-14(6-8-15)20(2)3/h4-12H,1-3H3
InChIKeyAYRFUXPKTFPXCA-UHFFFAOYSA-N
XLogP3.43
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide (CID 4078737) is N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide is Cc1ccc2oc(C=[N+]([O-])c3ccc(N(C)C)cc3)cc(=O)c2c1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide?
The InChIKey is AYRFUXPKTFPXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-4-9-19-17(10-13)18(22)11-16(24-19)12-21(23)15-7-5-14(6-8-15)20(2)3/h4-12H,1-3H3.
What are the key properties of N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide?
N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide has a molecular weight of 322.36 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-1-(6-methyl-4-oxochromen-2-yl)methanimine oxide is sourced from PubChem (CID 4078737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).