3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide

C21H14ClNO3 — CID 86176763

IUPAC3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide
SMILESO=C(Nc1cccc2c(O)c3ccccc3c(O)c12)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClNO3/c22-13-6-3-5-12(11-13)21(26)23-17-10-4-9-16-18(17)20(25)15-8-2-1-7-14(15)19(16)24/h1-11,24-25H,(H,23,26)
InChIKeyDQXXPKIJQCDJGL-UHFFFAOYSA-N
MW363.80 g/mol
LogP5.31
Rot. Bonds2

About 3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide

3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide (PubChem CID 86176763) has the molecular formula C21H14ClNO3 and a molecular weight of 363.80 g/mol. Its IUPAC name is 3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide
PubChem CID86176763
Molecular FormulaC21H14ClNO3
Molecular Weight363.80 g/mol
Exact Mass363.07
IUPAC Name3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide
SMILESO=C(Nc1cccc2c(O)c3ccccc3c(O)c12)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClNO3/c22-13-6-3-5-12(11-13)21(26)23-17-10-4-9-16-18(17)20(25)15-8-2-1-7-14(15)19(16)24/h1-11,24-25H,(H,23,26)
InChIKeyDQXXPKIJQCDJGL-UHFFFAOYSA-N
XLogP5.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.80
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[5-[(2-chlorobenzoyl)amino]-9,10-dihydroxyanthracen-1-yl]benzamide
CID 100999874
3-chloro-N-(2-propan-2-ylphenyl)benzamide
CID 681881
N-[2-[(2-aminoacetyl)amino]phenyl]-3-chlorobenzamide
CID 39184246
3-chloro-N-(2,4,5-trichlorophenyl)benzamide
CID 854431
3-chloro-N-quinolin-5-ylbenzamide
CID 5127132
3-chloro-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 4592773
N-(5,9-dibenzamidotriphenylen-1-yl)benzamide
CID 141408236
3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922875
3-chloro-N-(2-methylquinolin-4-yl)benzamide
CID 4298030
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]benzoate
CID 3383614
3-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 4111070

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide?
The IUPAC name of 3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide (CID 86176763) is 3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide?
The canonical SMILES for 3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide is O=C(Nc1cccc2c(O)c3ccccc3c(O)c12)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide?
The InChIKey is DQXXPKIJQCDJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO3/c22-13-6-3-5-12(11-13)21(26)23-17-10-4-9-16-18(17)20(25)15-8-2-1-7-14(15)19(16)24/h1-11,24-25H,(H,23,26).
What are the key properties of 3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide?
3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide has a molecular weight of 363.80 g/mol, XLogP of 5.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(9,10-dihydroxyanthracen-1-yl)benzamide is sourced from PubChem (CID 86176763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).