N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide

C21H13ClN2O4 — CID 163695918

IUPACN-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide
SMILESNc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc(Cl)cc3O)c1C2=O
InChIInChI=1S/C21H13ClN2O4/c22-10-7-8-11(16(25)9-10)21(28)24-15-6-2-4-13-18(15)20(27)12-3-1-5-14(23)17(12)19(13)26/h1-9,25H,23H2,(H,24,28)
InChIKeyJWYARVVICBBTPK-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.66
Rot. Bonds2

About N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide

N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide (PubChem CID 163695918) has the molecular formula C21H13ClN2O4 and a molecular weight of 392.80 g/mol. Its IUPAC name is N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide
PubChem CID163695918
Molecular FormulaC21H13ClN2O4
Molecular Weight392.80 g/mol
Exact Mass392.06
IUPAC NameN-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide
SMILESNc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc(Cl)cc3O)c1C2=O
InChIInChI=1S/C21H13ClN2O4/c22-10-7-8-11(16(25)9-10)21(28)24-15-6-2-4-13-18(15)20(27)12-3-1-5-14(23)17(12)19(13)26/h1-9,25H,23H2,(H,24,28)
InChIKeyJWYARVVICBBTPK-UHFFFAOYSA-N
XLogP3.66
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.66
H-Bond Donors ≤ 53
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(9,10-dioxoanthracen-1-yl)naphthalene-1-carboxamide
CID 70539193
N-(5-amino-9,10-dioxoanthracen-1-yl)acetamide;N-(5-amino-9,10-dioxoanthracen-1-yl)benzamide
CID 19828301
N-(9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-1-carboxamide
CID 3343697
N-(2-aminophenyl)-4-fluoro-2-hydroxybenzamide
CID 107012970
2-amino-4-chloro-N-(2,3-difluorophenyl)benzamide
CID 61074997
N-(5-amino-9,10-dioxoanthracen-1-yl)cyclohexanecarboxamide
CID 154102442
N-[2-(1-bromoethyl)phenyl]-4-chloro-2-hydroxybenzamide
CID 114315522
2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 21170731
2-[(4-chloro-2-hydroxybenzoyl)amino]-5-hydroxybenzoic acid
CID 61405727
methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate
CID 59759944
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-phenylbenzoic acid
CID 46853577
2-[(4-bromo-2-hydroxybenzoyl)amino]-5-chlorobenzoic acid
CID 63405092

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide?
The IUPAC name of N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide (CID 163695918) is N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide.
What is the SMILES notation for N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide?
The canonical SMILES for N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide is Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc(Cl)cc3O)c1C2=O.
What is the InChIKey of N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide?
The InChIKey is JWYARVVICBBTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O4/c22-10-7-8-11(16(25)9-10)21(28)24-15-6-2-4-13-18(15)20(27)12-3-1-5-14(23)17(12)19(13)26/h1-9,25H,23H2,(H,24,28).
What are the key properties of N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide?
N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide has a molecular weight of 392.80 g/mol, XLogP of 3.66, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-9,10-dioxoanthracen-1-yl)-4-chloro-2-hydroxybenzamide is sourced from PubChem (CID 163695918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).