3-(4-nitroanilino)-2-phenylinden-1-one

C21H14N2O3 — CID 3523976

IUPAC3-(4-nitroanilino)-2-phenylinden-1-one
SMILESO=C1C(c2ccccc2)=C(Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H14N2O3/c24-21-18-9-5-4-8-17(18)20(19(21)14-6-2-1-3-7-14)22-15-10-12-16(13-11-15)23(25)26/h1-13,22H
InChIKeyNBOXVFAPQGNOHK-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.77
Rot. Bonds4

About 3-(4-nitroanilino)-2-phenylinden-1-one

3-(4-nitroanilino)-2-phenylinden-1-one (PubChem CID 3523976) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-(4-nitroanilino)-2-phenylinden-1-one.

Molecular Properties

Compound Name3-(4-nitroanilino)-2-phenylinden-1-one
PubChem CID3523976
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name3-(4-nitroanilino)-2-phenylinden-1-one
SMILESO=C1C(c2ccccc2)=C(Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H14N2O3/c24-21-18-9-5-4-8-17(18)20(19(21)14-6-2-1-3-7-14)22-15-10-12-16(13-11-15)23(25)26/h1-13,22H
InChIKeyNBOXVFAPQGNOHK-UHFFFAOYSA-N
XLogP4.77
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 78661
2-methyl-N-(naphthalen-1-yl)-3-nitrobenzamide
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2-nitro-N-(2-phenylphenyl)benzamide
CID 779791
3-Anilino-1-(3-nitrophenyl)-1-propanone
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N-(3-nitrophenyl)-4-biphenylcarboxamide
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rac-3-(4-Nitrophenylamino)-3-phenyl-1-p-tolylpropan-1-one
CID 15440425
rac-3-(4-Nitrophenylamino)-3-(3-fluorophenyl)-1-p-tolylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitroanilino)-2-phenylinden-1-one?
The IUPAC name of 3-(4-nitroanilino)-2-phenylinden-1-one (CID 3523976) is 3-(4-nitroanilino)-2-phenylinden-1-one.
What is the SMILES notation for 3-(4-nitroanilino)-2-phenylinden-1-one?
The canonical SMILES for 3-(4-nitroanilino)-2-phenylinden-1-one is O=C1C(c2ccccc2)=C(Nc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 3-(4-nitroanilino)-2-phenylinden-1-one?
The InChIKey is NBOXVFAPQGNOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3/c24-21-18-9-5-4-8-17(18)20(19(21)14-6-2-1-3-7-14)22-15-10-12-16(13-11-15)23(25)26/h1-13,22H.
What are the key properties of 3-(4-nitroanilino)-2-phenylinden-1-one?
3-(4-nitroanilino)-2-phenylinden-1-one has a molecular weight of 342.35 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitroanilino)-2-phenylinden-1-one is sourced from PubChem (CID 3523976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).