1-(4-nitroanilino)anthracene-9,10-dione

C20H12N2O4 — CID 631257

IUPAC1-(4-nitroanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3ccc([N+](=O)[O-])cc3)cccc21
InChIInChI=1S/C20H12N2O4/c23-19-14-4-1-2-5-15(14)20(24)18-16(19)6-3-7-17(18)21-12-8-10-13(11-9-12)22(25)26/h1-11,21H
InChIKeyPFWAEKNNUBGMOX-UHFFFAOYSA-N
MW344.33 g/mol
LogP4.11
Rot. Bonds3

About 1-(4-nitroanilino)anthracene-9,10-dione

1-(4-nitroanilino)anthracene-9,10-dione (PubChem CID 631257) has the molecular formula C20H12N2O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-(4-nitroanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-nitroanilino)anthracene-9,10-dione
PubChem CID631257
Molecular FormulaC20H12N2O4
Molecular Weight344.33 g/mol
Exact Mass344.08
IUPAC Name1-(4-nitroanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(Nc3ccc([N+](=O)[O-])cc3)cccc21
InChIInChI=1S/C20H12N2O4/c23-19-14-4-1-2-5-15(14)20(24)18-16(19)6-3-7-17(18)21-12-8-10-13(11-9-12)22(25)26/h1-11,21H
InChIKeyPFWAEKNNUBGMOX-UHFFFAOYSA-N
XLogP4.11
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', '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

1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione
CID 22759166
2-(4-nitroanilino)phenol
CID 14224817
N-(4-nitrophenyl)-2-nitrosoaniline
CID 14968784
2-N-(4-nitrophenyl)benzene-1,2-diamine
CID 13095074
1-[[3-hydroxy-2-(hydroxymethyl)-3-(4-nitrophenyl)propyl]amino]anthracene-9,10-dione
CID 4714161
4-anilino-10-methylideneanthracen-9-one
CID 56629150
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
CID 6165091
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
CID 174815967
1,8-bis(4-methoxyanilino)anthracene-9,10-dione
CID 22756934
N-[4-[(9,10-dioxoanthracen-1-yl)amino]phenyl]-2,2-dimethylbutanamide
CID 59414687

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitroanilino)anthracene-9,10-dione?
The IUPAC name of 1-(4-nitroanilino)anthracene-9,10-dione (CID 631257) is 1-(4-nitroanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-(4-nitroanilino)anthracene-9,10-dione?
The canonical SMILES for 1-(4-nitroanilino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(Nc3ccc([N+](=O)[O-])cc3)cccc21.
What is the InChIKey of 1-(4-nitroanilino)anthracene-9,10-dione?
The InChIKey is PFWAEKNNUBGMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4/c23-19-14-4-1-2-5-15(14)20(24)18-16(19)6-3-7-17(18)21-12-8-10-13(11-9-12)22(25)26/h1-11,21H.
What are the key properties of 1-(4-nitroanilino)anthracene-9,10-dione?
1-(4-nitroanilino)anthracene-9,10-dione has a molecular weight of 344.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitroanilino)anthracene-9,10-dione is sourced from PubChem (CID 631257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).