4-(3-methylanilino)-3-nitrochromen-2-one

C16H12N2O4 — CID 1421077

IUPAC4-(3-methylanilino)-3-nitrochromen-2-one
SMILESCc1cccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1
InChIInChI=1S/C16H12N2O4/c1-10-5-4-6-11(9-10)17-14-12-7-2-3-8-13(12)22-16(19)15(14)18(20)21/h2-9,17H,1H3
InChIKeyZNTOFZNJYOZWEA-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.75
Rot. Bonds3

About 4-(3-methylanilino)-3-nitrochromen-2-one

4-(3-methylanilino)-3-nitrochromen-2-one (PubChem CID 1421077) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-(3-methylanilino)-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-(3-methylanilino)-3-nitrochromen-2-one
PubChem CID1421077
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-(3-methylanilino)-3-nitrochromen-2-one
SMILESCc1cccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1
InChIInChI=1S/C16H12N2O4/c1-10-5-4-6-11(9-10)17-14-12-7-2-3-8-13(12)22-16(19)15(14)18(20)21/h2-9,17H,1H3
InChIKeyZNTOFZNJYOZWEA-UHFFFAOYSA-N
XLogP3.75
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 4-(3-methylanilino)-3-nitrochromen-2-one?
The IUPAC name of 4-(3-methylanilino)-3-nitrochromen-2-one (CID 1421077) is 4-(3-methylanilino)-3-nitrochromen-2-one.
What is the SMILES notation for 4-(3-methylanilino)-3-nitrochromen-2-one?
The canonical SMILES for 4-(3-methylanilino)-3-nitrochromen-2-one is Cc1cccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1.
What is the InChIKey of 4-(3-methylanilino)-3-nitrochromen-2-one?
The InChIKey is ZNTOFZNJYOZWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-10-5-4-6-11(9-10)17-14-12-7-2-3-8-13(12)22-16(19)15(14)18(20)21/h2-9,17H,1H3.
What are the key properties of 4-(3-methylanilino)-3-nitrochromen-2-one?
4-(3-methylanilino)-3-nitrochromen-2-one has a molecular weight of 296.28 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylanilino)-3-nitrochromen-2-one is sourced from PubChem (CID 1421077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).