N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide

C17H12N2O5 — CID 3438280

IUPACN,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12N2O5/c1-18(2)17(22)12-8-7-11-13(14(12)19(23)24)16(21)10-6-4-3-5-9(10)15(11)20/h3-8H,1-2H3
InChIKeyUVKFZPJATGQLHN-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.07
Rot. Bonds2

About N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide

N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide (PubChem CID 3438280) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide
PubChem CID3438280
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC NameN,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12N2O5/c1-18(2)17(22)12-8-7-11-13(14(12)19(23)24)16(21)10-6-4-3-5-9(10)15(11)20/h3-8H,1-2H3
InChIKeyUVKFZPJATGQLHN-UHFFFAOYSA-N
XLogP2.07
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

2-Methyl-1-nitroanthraquinone
CID 31426
1-Nitroanthraquinone
CID 6704
9,10-Anthracenedione, 1,5-dinitro-
CID 6705
N,N-diethyl-1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
CID 610099
1,8-Dinitro-9,10-anthraquinone
CID 67210
6-(3-Aminopropyl)-9-methyl-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
CID 17755119
6-(3-Aminopropyl)-9-ethyl-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
CID 17756082
2-Ethyl-1-nitroanthraquinone
CID 41935
5,11-dioxo-11H-indeno[1,2-c]iso quinoline
CID 45027904
Anthraquinone, 1,5-dinitro-2-methyl-
CID 40019
6-(3-Azidopropyl)-9-ethyl-5,11-dioxo-11H-indeno[1,2-c]isoquinoline
CID 17755970
6-(3-Azidopropyl)-5,11-dioxo-11 H-indeno[1,2-c]isoquinoline
CID 17756605

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide (CID 3438280) is N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide is CN(C)C(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O.
What is the InChIKey of N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is UVKFZPJATGQLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-18(2)17(22)12-8-7-11-13(14(12)19(23)24)16(21)10-6-4-3-5-9(10)15(11)20/h3-8H,1-2H3.
What are the key properties of N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide?
N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 324.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 3438280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).