[2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

C20H14N2O7 — CID 4832437

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)NC1CC1
InChIInChI=1S/C20H14N2O7/c23-15(21-10-5-6-10)9-29-20(26)14-8-7-13-16(17(14)22(27)28)19(25)12-4-2-1-3-11(12)18(13)24/h1-4,7-8,10H,5-6,9H2,(H,21,23)
InChIKeySWQQSZCMNZAGMS-UHFFFAOYSA-N
MW394.34 g/mol
LogP1.81
Rot. Bonds5

About [2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate

[2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 4832437) has the molecular formula C20H14N2O7 and a molecular weight of 394.34 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID4832437
Molecular FormulaC20H14N2O7
Molecular Weight394.34 g/mol
Exact Mass394.08
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)NC1CC1
InChIInChI=1S/C20H14N2O7/c23-15(21-10-5-6-10)9-29-20(26)14-8-7-13-16(17(14)22(27)28)19(25)12-4-2-1-3-11(12)18(13)24/h1-4,7-8,10H,5-6,9H2,(H,21,23)
InChIKeySWQQSZCMNZAGMS-UHFFFAOYSA-N
XLogP1.81
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 51.81
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'}

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Related Compounds

[2-Oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-nitrobenzoate
CID 16278295
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate
CID 4618904
(2-Morpholin-4-yl-2-oxoethyl) 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4655431
Ethyl 1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate
CID 12756415
1,2,3,5,8,13-Hexahydroanthra[1,2-e][1,4]oxazepine-5,8,13-trione
CID 15514411
2-Anthracenecarboxylic acid, 9,10-dihydro-1-nitro-9,10-dioxo-, 2-oxo-2-[[4-(2-phenyldiazenyl)phenyl]amino]ethyl ester
CID 4036514
[2-(Cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 16588658
[1-[1-(4-Fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 16958678
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 24349366
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 24349374
[2-[1-(2,4-Difluorophenyl)ethylamino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 24349383
[1-(2-Fluoroanilino)-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 24349408

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 4832437) is [2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is SWQQSZCMNZAGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O7/c23-15(21-10-5-6-10)9-29-20(26)14-8-7-13-16(17(14)22(27)28)19(25)12-4-2-1-3-11(12)18(13)24/h1-4,7-8,10H,5-6,9H2,(H,21,23).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate?
[2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 394.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 4832437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).