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

C16H12N2O4 — CID 777199

IUPAC4-(anilinomethyl)-3-nitrochromen-2-one
SMILESO=c1oc2ccccc2c(CNc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4/c19-16-15(18(20)21)13(10-17-11-6-2-1-3-7-11)12-8-4-5-9-14(12)22-16/h1-9,17H,10H2
InChIKeyBWZIECBEDZUMEX-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.31
Rot. Bonds4

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

4-(anilinomethyl)-3-nitrochromen-2-one (PubChem CID 777199) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-(anilinomethyl)-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-(anilinomethyl)-3-nitrochromen-2-one
PubChem CID777199
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-(anilinomethyl)-3-nitrochromen-2-one
SMILESO=c1oc2ccccc2c(CNc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4/c19-16-15(18(20)21)13(10-17-11-6-2-1-3-7-11)12-8-4-5-9-14(12)22-16/h1-9,17H,10H2
InChIKeyBWZIECBEDZUMEX-UHFFFAOYSA-N
XLogP3.31
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.31
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'}

Analyze 4-(anilinomethyl)-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-(anilinomethyl)-3-nitrochromen-2-one?
The IUPAC name of 4-(anilinomethyl)-3-nitrochromen-2-one (CID 777199) is 4-(anilinomethyl)-3-nitrochromen-2-one.
What is the SMILES notation for 4-(anilinomethyl)-3-nitrochromen-2-one?
The canonical SMILES for 4-(anilinomethyl)-3-nitrochromen-2-one is O=c1oc2ccccc2c(CNc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-(anilinomethyl)-3-nitrochromen-2-one?
The InChIKey is BWZIECBEDZUMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-16-15(18(20)21)13(10-17-11-6-2-1-3-7-11)12-8-4-5-9-14(12)22-16/h1-9,17H,10H2.
What are the key properties of 4-(anilinomethyl)-3-nitrochromen-2-one?
4-(anilinomethyl)-3-nitrochromen-2-one has a molecular weight of 296.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(anilinomethyl)-3-nitrochromen-2-one is sourced from PubChem (CID 777199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).