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

C18H17N3O6 — CID 17457023

IUPACN-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCNC(=O)c1cccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1
InChIInChI=1S/C18H17N3O6/c1-2-19-17(22)11-4-3-5-12(8-11)20-18(23)13-9-15-16(27-7-6-26-15)10-14(13)21(24)25/h3-5,8-10H,2,6-7H2,1H3,(H,19,22)(H,20,23)
InChIKeyQCAVVPURKRJDOV-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.37
Rot. Bonds5

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

N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 17457023) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID17457023
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC NameN-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCNC(=O)c1cccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1
InChIInChI=1S/C18H17N3O6/c1-2-19-17(22)11-4-3-5-12(8-11)20-18(23)13-9-15-16(27-7-6-26-15)10-14(13)21(24)25/h3-5,8-10H,2,6-7H2,1H3,(H,19,22)(H,20,23)
InChIKeyQCAVVPURKRJDOV-UHFFFAOYSA-N
XLogP2.37
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.37
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-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344512
N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9489366
N-[3-(2-anilino-2-oxoethoxy)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55901067
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344586
2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid
CID 120541103
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-phenoxybenzamide
CID 55757498
2-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17230631
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
3-acetamido-N-ethylbenzamide
CID 17230670
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-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 17457023) is N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCNC(=O)c1cccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1.
What is the InChIKey of N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is QCAVVPURKRJDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-2-19-17(22)11-4-3-5-12(8-11)20-18(23)13-9-15-16(27-7-6-26-15)10-14(13)21(24)25/h3-5,8-10H,2,6-7H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 371.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylcarbamoyl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 17457023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).