5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine

C17H17N3O4 — CID 24623556

IUPAC5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc3c(c2)OC2(CCCCC2)O3)nc1
InChIInChI=1S/C17H17N3O4/c21-20(22)13-5-7-16(18-11-13)19-12-4-6-14-15(10-12)24-17(23-14)8-2-1-3-9-17/h4-7,10-11H,1-3,8-9H2,(H,18,19)
InChIKeyQDLYMKDDRLAHMC-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.16
Rot. Bonds3

About 5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine

5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine (PubChem CID 24623556) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine
PubChem CID24623556
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccc3c(c2)OC2(CCCCC2)O3)nc1
InChIInChI=1S/C17H17N3O4/c21-20(22)13-5-7-16(18-11-13)19-12-4-6-14-15(10-12)24-17(23-14)8-2-1-3-9-17/h4-7,10-11H,1-3,8-9H2,(H,18,19)
InChIKeyQDLYMKDDRLAHMC-UHFFFAOYSA-N
XLogP4.16
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
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

6-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)pyridine-3-carbonitrile
CID 52560304
2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173890
2-iodo-5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 38922652
N-(4-fluorophenyl)-5-nitropyridin-2-amine
CID 3146297
2-N-methyl-5-N-(5-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 47235500
2-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280381
4-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2842438
4-amino-3-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280389
3-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2858481
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide
CID 168651221
N-[4-(1-adamantyl)phenyl]-5-nitropyridin-2-amine
CID 4764010
6-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 51333086

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine?
The IUPAC name of 5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine (CID 24623556) is 5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine.
What is the SMILES notation for 5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine?
The canonical SMILES for 5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine is O=[N+]([O-])c1ccc(Nc2ccc3c(c2)OC2(CCCCC2)O3)nc1.
What is the InChIKey of 5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine?
The InChIKey is QDLYMKDDRLAHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-20(22)13-5-7-16(18-11-13)19-12-4-6-14-15(10-12)24-17(23-14)8-2-1-3-9-17/h4-7,10-11H,1-3,8-9H2,(H,18,19).
What are the key properties of 5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine?
5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine has a molecular weight of 327.34 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridin-2-amine is sourced from PubChem (CID 24623556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).