3-[(3,5-dinitroanilino)methyl]chromen-2-one

C16H11N3O6 — CID 71573943

IUPAC3-[(3,5-dinitroanilino)methyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O6/c20-16-11(5-10-3-1-2-4-15(10)25-16)9-17-12-6-13(18(21)22)8-14(7-12)19(23)24/h1-8,17H,9H2
InChIKeyQQXMXCGQGVYDSP-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.22
Rot. Bonds5

About 3-[(3,5-dinitroanilino)methyl]chromen-2-one

3-[(3,5-dinitroanilino)methyl]chromen-2-one (PubChem CID 71573943) has the molecular formula C16H11N3O6 and a molecular weight of 341.28 g/mol. Its IUPAC name is 3-[(3,5-dinitroanilino)methyl]chromen-2-one.

Molecular Properties

Compound Name3-[(3,5-dinitroanilino)methyl]chromen-2-one
PubChem CID71573943
Molecular FormulaC16H11N3O6
Molecular Weight341.28 g/mol
Exact Mass341.06
IUPAC Name3-[(3,5-dinitroanilino)methyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O6/c20-16-11(5-10-3-1-2-4-15(10)25-16)9-17-12-6-13(18(21)22)8-14(7-12)19(23)24/h1-8,17H,9H2
InChIKeyQQXMXCGQGVYDSP-UHFFFAOYSA-N
XLogP3.22
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(3,5-dinitroanilino)methyl]chromen-2-one?
The IUPAC name of 3-[(3,5-dinitroanilino)methyl]chromen-2-one (CID 71573943) is 3-[(3,5-dinitroanilino)methyl]chromen-2-one.
What is the SMILES notation for 3-[(3,5-dinitroanilino)methyl]chromen-2-one?
The canonical SMILES for 3-[(3,5-dinitroanilino)methyl]chromen-2-one is O=c1oc2ccccc2cc1CNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3,5-dinitroanilino)methyl]chromen-2-one?
The InChIKey is QQXMXCGQGVYDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6/c20-16-11(5-10-3-1-2-4-15(10)25-16)9-17-12-6-13(18(21)22)8-14(7-12)19(23)24/h1-8,17H,9H2.
What are the key properties of 3-[(3,5-dinitroanilino)methyl]chromen-2-one?
3-[(3,5-dinitroanilino)methyl]chromen-2-one has a molecular weight of 341.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dinitroanilino)methyl]chromen-2-one is sourced from PubChem (CID 71573943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).