4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one

C17H15N3O4 — CID 3883886

IUPAC4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one
SMILESCN(C)c1ccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
InChIInChI=1S/C17H15N3O4/c1-19(2)12-9-7-11(8-10-12)18-15-13-5-3-4-6-14(13)24-17(21)16(15)20(22)23/h3-10,18H,1-2H3
InChIKeyATFSMNNRUVJXKS-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.51
Rot. Bonds4

About 4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one

4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one (PubChem CID 3883886) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one
PubChem CID3883886
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one
SMILESCN(C)c1ccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
InChIInChI=1S/C17H15N3O4/c1-19(2)12-9-7-11(8-10-12)18-15-13-5-3-4-6-14(13)24-17(21)16(15)20(22)23/h3-10,18H,1-2H3
InChIKeyATFSMNNRUVJXKS-UHFFFAOYSA-N
XLogP3.51
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one?
The IUPAC name of 4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one (CID 3883886) is 4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one.
What is the SMILES notation for 4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one?
The canonical SMILES for 4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one is CN(C)c1ccc(Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1.
What is the InChIKey of 4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one?
The InChIKey is ATFSMNNRUVJXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-19(2)12-9-7-11(8-10-12)18-15-13-5-3-4-6-14(13)24-17(21)16(15)20(22)23/h3-10,18H,1-2H3.
What are the key properties of 4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one?
4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one has a molecular weight of 325.32 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)anilino]-3-nitrochromen-2-one is sourced from PubChem (CID 3883886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).