N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C13H15N3O6 — CID 9489366

IUPACN-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCNC(=O)CNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H15N3O6/c1-2-14-12(17)7-15-13(18)8-5-10-11(22-4-3-21-10)6-9(8)16(19)20/h5-6H,2-4,7H2,1H3,(H,14,17)(H,15,18)
InChIKeyMMEOUKNYJFTUAJ-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.23
Rot. Bonds5

About N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 9489366) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID9489366
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC NameN-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCNC(=O)CNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H15N3O6/c1-2-14-12(17)7-15-13(18)8-5-10-11(22-4-3-21-10)6-9(8)16(19)20/h5-6H,2-4,7H2,1H3,(H,14,17)(H,15,18)
InChIKeyMMEOUKNYJFTUAJ-UHFFFAOYSA-N
XLogP0.23
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17457023
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 26819815
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62241216
2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242457
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid
CID 120614196
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479
N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9403301
N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806
methyl N-[4-[[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]methyl]phenyl]carbamate
CID 55846187

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 9489366) is N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCNC(=O)CNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is MMEOUKNYJFTUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-2-14-12(17)7-15-13(18)8-5-10-11(22-4-3-21-10)6-9(8)16(19)20/h5-6H,2-4,7H2,1H3,(H,14,17)(H,15,18).
What are the key properties of N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 309.28 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 9489366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).