[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

C23H16N4O7 — CID 55313361

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H16N4O7/c24-9-3-11-26(12-4-10-25)18(28)13-34-23(31)17-8-7-16-19(20(17)27(32)33)22(30)15-6-2-1-5-14(15)21(16)29/h1-2,5-8H,3-4,11-13H2
InChIKeyYIGTYLGSFUIXGW-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.18
Rot. Bonds8

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 55313361) has the molecular formula C23H16N4O7 and a molecular weight of 460.40 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID55313361
Molecular FormulaC23H16N4O7
Molecular Weight460.40 g/mol
Exact Mass460.10
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H16N4O7/c24-9-3-11-26(12-4-10-25)18(28)13-34-23(31)17-8-7-16-19(20(17)27(32)33)22(30)15-6-2-1-5-14(15)21(16)29/h1-2,5-8H,3-4,11-13H2
InChIKeyYIGTYLGSFUIXGW-UHFFFAOYSA-N
XLogP2.18
TPSA171.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3468193
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569242
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55390026
[2-(2-bromoanilino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3638858
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4192753
[2-(2-methoxyethylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694426
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46828623
2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46805477

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 55313361) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is N#CCCN(CCC#N)C(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is YIGTYLGSFUIXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O7/c24-9-3-11-26(12-4-10-25)18(28)13-34-23(31)17-8-7-16-19(20(17)27(32)33)22(30)15-6-2-1-5-14(15)21(16)29/h1-2,5-8H,3-4,11-13H2.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 460.40 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 55313361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).