10-[(4-nitrophenyl)methylidene]anthracen-9-one

C21H13NO3 — CID 5143406

IUPAC10-[(4-nitrophenyl)methylidene]anthracen-9-one
SMILESO=C1c2ccccc2C(=Cc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H13NO3/c23-21-18-7-3-1-5-16(18)20(17-6-2-4-8-19(17)21)13-14-9-11-15(12-10-14)22(24)25/h1-13H
InChIKeyBPZYCLNHYSVYML-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.73
Rot. Bonds2

About 10-[(4-nitrophenyl)methylidene]anthracen-9-one

10-[(4-nitrophenyl)methylidene]anthracen-9-one (PubChem CID 5143406) has the molecular formula C21H13NO3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 10-[(4-nitrophenyl)methylidene]anthracen-9-one.

Molecular Properties

Compound Name10-[(4-nitrophenyl)methylidene]anthracen-9-one
PubChem CID5143406
Molecular FormulaC21H13NO3
Molecular Weight327.34 g/mol
Exact Mass327.09
IUPAC Name10-[(4-nitrophenyl)methylidene]anthracen-9-one
SMILESO=C1c2ccccc2C(=Cc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H13NO3/c23-21-18-7-3-1-5-16(18)20(17-6-2-4-8-19(17)21)13-14-9-11-15(12-10-14)22(24)25/h1-13H
InChIKeyBPZYCLNHYSVYML-UHFFFAOYSA-N
XLogP4.73
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 10-[(4-nitrophenyl)methylidene]anthracen-9-one?
The IUPAC name of 10-[(4-nitrophenyl)methylidene]anthracen-9-one (CID 5143406) is 10-[(4-nitrophenyl)methylidene]anthracen-9-one.
What is the SMILES notation for 10-[(4-nitrophenyl)methylidene]anthracen-9-one?
The canonical SMILES for 10-[(4-nitrophenyl)methylidene]anthracen-9-one is O=C1c2ccccc2C(=Cc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 10-[(4-nitrophenyl)methylidene]anthracen-9-one?
The InChIKey is BPZYCLNHYSVYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO3/c23-21-18-7-3-1-5-16(18)20(17-6-2-4-8-19(17)21)13-14-9-11-15(12-10-14)22(24)25/h1-13H.
What are the key properties of 10-[(4-nitrophenyl)methylidene]anthracen-9-one?
10-[(4-nitrophenyl)methylidene]anthracen-9-one has a molecular weight of 327.34 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-nitrophenyl)methylidene]anthracen-9-one is sourced from PubChem (CID 5143406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).