N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide

C18H13N3O5 — CID 89029353

IUPACN-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc([N+](=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H13N3O5/c1-8(2)18(24)20-11-7-12(21(25)26)15(19)14-13(11)16(22)9-5-3-4-6-10(9)17(14)23/h3-7H,1,19H2,2H3,(H,20,24)
InChIKeyLYPAKFNJSBACOY-UHFFFAOYSA-N
MW351.32 g/mol
LogP2.47
Rot. Bonds3

About N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide

N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide (PubChem CID 89029353) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide
PubChem CID89029353
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC NameN-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc([N+](=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H13N3O5/c1-8(2)18(24)20-11-7-12(21(25)26)15(19)14-13(11)16(22)9-5-3-4-6-10(9)17(14)23/h3-7H,1,19H2,2H3,(H,20,24)
InChIKeyLYPAKFNJSBACOY-UHFFFAOYSA-N
XLogP2.47
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)acetamide
CID 3019962
N-(3-nitro-9-oxofluoren-2-yl)acetamide
CID 3623732
1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 87648857
N-(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)-3,5-dichlorobenzamide
CID 23454436
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
CID 170840239
CID 170840239
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
4-(3-acetamidoanilino)-1-amino-9,10-dioxoanthracene-2-sulfonate
CID 23466350
1-amino-4-nitro-9,10-dioxoanthracene-2,6-dicarboxylic acid
CID 142641677
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide
CID 2750711
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide?
The IUPAC name of N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide (CID 89029353) is N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide?
The canonical SMILES for N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cc([N+](=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide?
The InChIKey is LYPAKFNJSBACOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5/c1-8(2)18(24)20-11-7-12(21(25)26)15(19)14-13(11)16(22)9-5-3-4-6-10(9)17(14)23/h3-7H,1,19H2,2H3,(H,20,24).
What are the key properties of N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide?
N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide has a molecular weight of 351.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-nitro-9,10-dioxoanthracen-1-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 89029353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).