[1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine

C11H13N5O3 — CID 115313251

IUPAC[1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C11H13N5O3/c12-6-7-2-1-5-15(7)8-3-4-9(16(17)18)11-10(8)13-19-14-11/h3-4,7H,1-2,5-6,12H2
InChIKeySYNLYEAGZQWTME-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.06
Rot. Bonds3

About [1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine

[1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine (PubChem CID 115313251) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is [1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine
PubChem CID115313251
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name[1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine
SMILESNCC1CCCN1c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C11H13N5O3/c12-6-7-2-1-5-15(7)8-3-4-9(16(17)18)11-10(8)13-19-14-11/h3-4,7H,1-2,5-6,12H2
InChIKeySYNLYEAGZQWTME-UHFFFAOYSA-N
XLogP1.06
TPSA111.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole
CID 102245809
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine
CID 81451632
1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol
CID 106673485
[1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidin-2-yl]methanamine
CID 103080353
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 103594248
2-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]ethylhydrazine
CID 118930996
[1-(5-nitropyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 115313331
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
CID 60916144
7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
CID 66209443
4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol
CID 80702708
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine?
The IUPAC name of [1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine (CID 115313251) is [1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine is NCC1CCCN1c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of [1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine?
The InChIKey is SYNLYEAGZQWTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c12-6-7-2-1-5-15(7)8-3-4-9(16(17)18)11-10(8)13-19-14-11/h3-4,7H,1-2,5-6,12H2.
What are the key properties of [1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine?
[1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine has a molecular weight of 263.26 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 115313251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).