6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine

C14H19N3O4 — CID 114794496

IUPAC6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCCC1CCCN1)OCCO2
InChIInChI=1S/C14H19N3O4/c18-17(19)12-9-14-13(20-6-7-21-14)8-11(12)16-5-3-10-2-1-4-15-10/h8-10,15-16H,1-7H2
InChIKeyOIFSAKMIBKGXJL-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.92
Rot. Bonds5

About 6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine

6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 114794496) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID114794496
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCCC1CCCN1)OCCO2
InChIInChI=1S/C14H19N3O4/c18-17(19)12-9-14-13(20-6-7-21-14)8-11(12)16-5-3-10-2-1-4-15-10/h8-10,15-16H,1-7H2
InChIKeyOIFSAKMIBKGXJL-UHFFFAOYSA-N
XLogP1.92
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
4-fluoro-5-methoxy-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794371
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine
CID 104973311
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106750006
2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
8-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]quinolin-5-amine
CID 104973546
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine
CID 103142364
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine
CID 43607803
5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973145
6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 114694589

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 114794496) is 6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine is O=[N+]([O-])c1cc2c(cc1NCCC1CCCN1)OCCO2.
What is the InChIKey of 6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is OIFSAKMIBKGXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-17(19)12-9-14-13(20-6-7-21-14)8-11(12)16-5-3-10-2-1-4-15-10/h8-10,15-16H,1-7H2.
What are the key properties of 6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 293.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 114794496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).