N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H17N3O5 — CID 51221370

IUPACN-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])C1COc2ccccc2O1
InChIInChI=1S/C17H17N3O5/c21-17(16-11-24-14-7-3-4-8-15(14)25-16)19-10-9-18-12-5-1-2-6-13(12)20(22)23/h1-8,16,18H,9-11H2,(H,19,21)
InChIKeyUESYWRSCDAPYLA-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.96
Rot. Bonds6

About N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51221370) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51221370
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])C1COc2ccccc2O1
InChIInChI=1S/C17H17N3O5/c21-17(16-11-24-14-7-3-4-8-15(14)25-16)19-10-9-18-12-5-1-2-6-13(12)20(22)23/h1-8,16,18H,9-11H2,(H,19,21)
InChIKeyUESYWRSCDAPYLA-UHFFFAOYSA-N
XLogP1.96
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-nitroanilino)propanamide
CID 51537803
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7459363
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
CID 119692403
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
CID 55319227
4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42920163
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
(2S)-N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 41357240
(3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7464009
N-[2-(2-bromoethoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113274368

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51221370) is N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCNc1ccccc1[N+](=O)[O-])C1COc2ccccc2O1.
What is the InChIKey of N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UESYWRSCDAPYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c21-17(16-11-24-14-7-3-4-8-15(14)25-16)19-10-9-18-12-5-1-2-6-13(12)20(22)23/h1-8,16,18H,9-11H2,(H,19,21).
What are the key properties of N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 343.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51221370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).