3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one

C17H16N2O3 — CID 175862606

IUPAC3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one
SMILESCOc1ccc(N(C)c2cc3ccccc3oc2=O)cc1N
InChIInChI=1S/C17H16N2O3/c1-19(12-7-8-16(21-2)13(18)10-12)14-9-11-5-3-4-6-15(11)22-17(14)20/h3-10H,18H2,1-2H3
InChIKeyKGYLWACPEYYMLC-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.15
Rot. Bonds3

About 3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one

3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one (PubChem CID 175862606) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one.

Molecular Properties

Compound Name3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one
PubChem CID175862606
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one
SMILESCOc1ccc(N(C)c2cc3ccccc3oc2=O)cc1N
InChIInChI=1S/C17H16N2O3/c1-19(12-7-8-16(21-2)13(18)10-12)14-9-11-5-3-4-6-15(11)22-17(14)20/h3-10H,18H2,1-2H3
InChIKeyKGYLWACPEYYMLC-UHFFFAOYSA-N
XLogP3.15
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one?
The IUPAC name of 3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one (CID 175862606) is 3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one.
What is the SMILES notation for 3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one?
The canonical SMILES for 3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one is COc1ccc(N(C)c2cc3ccccc3oc2=O)cc1N.
What is the InChIKey of 3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one?
The InChIKey is KGYLWACPEYYMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-19(12-7-8-16(21-2)13(18)10-12)14-9-11-5-3-4-6-15(11)22-17(14)20/h3-10H,18H2,1-2H3.
What are the key properties of 3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one?
3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one has a molecular weight of 296.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methoxy-N-methylanilino)chromen-2-one is sourced from PubChem (CID 175862606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).