3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide

C17H11N3O5 — CID 1085155

IUPAC3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1coc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O5/c21-16-12(10-25-15-7-2-1-6-14(15)16)9-18-19-17(22)11-4-3-5-13(8-11)20(23)24/h1-10H,(H,19,22)
InChIKeyCYNDOHUWRYPYCT-UHFFFAOYSA-N
MW337.29 g/mol
LogP2.47
Rot. Bonds4

About 3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide

3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 1085155) has the molecular formula C17H11N3O5 and a molecular weight of 337.29 g/mol. Its IUPAC name is 3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
PubChem CID1085155
Molecular FormulaC17H11N3O5
Molecular Weight337.29 g/mol
Exact Mass337.07
IUPAC Name3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1coc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O5/c21-16-12(10-25-15-7-2-1-6-14(15)16)9-18-19-17(22)11-4-3-5-13(8-11)20(23)24/h1-10H,(H,19,22)
InChIKeyCYNDOHUWRYPYCT-UHFFFAOYSA-N
XLogP2.47
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(Z)-(4-oxochromen-3-yl)methylideneamino]-3-propoxybenzamide
CID 26871479
N-[(E)-(4-oxochromen-3-yl)methylideneamino]pyridine-2-carboxamide
CID 177472748
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44943806
4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 172931261
3-nitro-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5405168
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137122752
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135425021
N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide
CID 175293319
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
CID 110506789
3-nitro-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135590888

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide (CID 1085155) is 3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide is O=C(NN=Cc1coc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide?
The InChIKey is CYNDOHUWRYPYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O5/c21-16-12(10-25-15-7-2-1-6-14(15)16)9-18-19-17(22)11-4-3-5-13(8-11)20(23)24/h1-10H,(H,19,22).
What are the key properties of 3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide?
3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 337.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 1085155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).