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

C19H16N2O5 — CID 610099

IUPACN,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16N2O5/c1-3-20(4-2)19(24)14-10-9-13-15(16(14)21(25)26)18(23)12-8-6-5-7-11(12)17(13)22/h5-10H,3-4H2,1-2H3
InChIKeyJHFGKELGALVTPV-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.85
Rot. Bonds4

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

N,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide (PubChem CID 610099) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is N,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide
PubChem CID610099
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC NameN,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16N2O5/c1-3-20(4-2)19(24)14-10-9-13-15(16(14)21(25)26)18(23)12-8-6-5-7-11(12)17(13)22/h5-10H,3-4H2,1-2H3
InChIKeyJHFGKELGALVTPV-UHFFFAOYSA-N
XLogP2.85
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide (CID 610099) is N,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide is CCN(CC)C(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O.
What is the InChIKey of N,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is JHFGKELGALVTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-3-20(4-2)19(24)14-10-9-13-15(16(14)21(25)26)18(23)12-8-6-5-7-11(12)17(13)22/h5-10H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide?
N,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 352.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-nitro-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 610099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).