4-(2,5-dimethylanilino)-3-nitrochromen-2-one

C17H14N2O4 — CID 3843351

IUPAC4-(2,5-dimethylanilino)-3-nitrochromen-2-one
SMILESCc1ccc(C)c(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1
InChIInChI=1S/C17H14N2O4/c1-10-7-8-11(2)13(9-10)18-15-12-5-3-4-6-14(12)23-17(20)16(15)19(21)22/h3-9,18H,1-2H3
InChIKeyLCCQNYQZZYOPJB-UHFFFAOYSA-N
MW310.31 g/mol
LogP4.06
Rot. Bonds3

About 4-(2,5-dimethylanilino)-3-nitrochromen-2-one

4-(2,5-dimethylanilino)-3-nitrochromen-2-one (PubChem CID 3843351) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-(2,5-dimethylanilino)-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-(2,5-dimethylanilino)-3-nitrochromen-2-one
PubChem CID3843351
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-(2,5-dimethylanilino)-3-nitrochromen-2-one
SMILESCc1ccc(C)c(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1
InChIInChI=1S/C17H14N2O4/c1-10-7-8-11(2)13(9-10)18-15-12-5-3-4-6-14(12)23-17(20)16(15)19(21)22/h3-9,18H,1-2H3
InChIKeyLCCQNYQZZYOPJB-UHFFFAOYSA-N
XLogP4.06
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 54.06
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-(2,5-dimethylanilino)-3-nitrochromen-2-one?
The IUPAC name of 4-(2,5-dimethylanilino)-3-nitrochromen-2-one (CID 3843351) is 4-(2,5-dimethylanilino)-3-nitrochromen-2-one.
What is the SMILES notation for 4-(2,5-dimethylanilino)-3-nitrochromen-2-one?
The canonical SMILES for 4-(2,5-dimethylanilino)-3-nitrochromen-2-one is Cc1ccc(C)c(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)c1.
What is the InChIKey of 4-(2,5-dimethylanilino)-3-nitrochromen-2-one?
The InChIKey is LCCQNYQZZYOPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-7-8-11(2)13(9-10)18-15-12-5-3-4-6-14(12)23-17(20)16(15)19(21)22/h3-9,18H,1-2H3.
What are the key properties of 4-(2,5-dimethylanilino)-3-nitrochromen-2-one?
4-(2,5-dimethylanilino)-3-nitrochromen-2-one has a molecular weight of 310.31 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylanilino)-3-nitrochromen-2-one is sourced from PubChem (CID 3843351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).