N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide

C24H15N3O7 — CID 2750711

IUPACN-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide
SMILESCC(=O)Nc1c(C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H15N3O7/c1-13(28)25-22-15(7-6-14-8-10-16(26(31)32)12-20(14)27(33)34)9-11-19-21(22)24(30)18-5-3-2-4-17(18)23(19)29/h2-12H,1H3,(H,25,28)
InChIKeyJCBYQUKWBVNXJH-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.41
Rot. Bonds5

About N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide

N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide (PubChem CID 2750711) has the molecular formula C24H15N3O7 and a molecular weight of 457.40 g/mol. Its IUPAC name is N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide
PubChem CID2750711
Molecular FormulaC24H15N3O7
Molecular Weight457.40 g/mol
Exact Mass457.09
IUPAC NameN-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide
SMILESCC(=O)Nc1c(C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H15N3O7/c1-13(28)25-22-15(7-6-14-8-10-16(26(31)32)12-20(14)27(33)34)9-11-19-21(22)24(30)18-5-3-2-4-17(18)23(19)29/h2-12H,1H3,(H,25,28)
InChIKeyJCBYQUKWBVNXJH-UHFFFAOYSA-N
XLogP4.41
TPSA149.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione
CID 2749492
N-(2-formyl-9,10-dioxoanthracen-1-yl)acetamide
CID 2749308
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
1-amino-2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]anthracene-9,10-dione
CID 4540474
N-[9,10-dioxo-2-[(phenylhydrazinylidene)methyl]anthracen-1-yl]acetamide
CID 2749316
2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione
CID 175395824
2,6-dichloro-4-[(E)-2-(2,4-dinitrophenyl)ethenyl]phenolate
CID 122232545
1-(2-bromoethenyl)-2,4-dinitrobenzene
CID 73297332
N-(3-nitro-9-oxofluoren-2-yl)acetamide
CID 3623732
[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 23962809
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
5-hydroxy-2-nitrofluoren-9-one
CID 5324263

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide?
The IUPAC name of N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide (CID 2750711) is N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide.
What is the SMILES notation for N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide?
The canonical SMILES for N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide is CC(=O)Nc1c(C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide?
The InChIKey is JCBYQUKWBVNXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O7/c1-13(28)25-22-15(7-6-14-8-10-16(26(31)32)12-20(14)27(33)34)9-11-19-21(22)24(30)18-5-3-2-4-17(18)23(19)29/h2-12H,1H3,(H,25,28).
What are the key properties of N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide?
N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide has a molecular weight of 457.40 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide is sourced from PubChem (CID 2750711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).