4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine

C12H15N5O3 — CID 60659961

IUPAC4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCCN2CCCC2)c2nonc12
InChIInChI=1S/C12H15N5O3/c18-17(19)10-4-3-9(11-12(10)15-20-14-11)13-5-8-16-6-1-2-7-16/h3-4,13H,1-2,5-8H2
InChIKeyQRWLQVHLFXKUBM-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.64
Rot. Bonds5

About 4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine

4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine (PubChem CID 60659961) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
PubChem CID60659961
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCCN2CCCC2)c2nonc12
InChIInChI=1S/C12H15N5O3/c18-17(19)10-4-3-9(11-12(10)15-20-14-11)13-5-8-16-6-1-2-7-16/h3-4,13H,1-2,5-8H2
InChIKeyQRWLQVHLFXKUBM-UHFFFAOYSA-N
XLogP1.64
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.64
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

4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine
CID 104973311
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826
N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115715813
(2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate
CID 10497965

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine (CID 60659961) is 4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine is O=[N+]([O-])c1ccc(NCCN2CCCC2)c2nonc12.
What is the InChIKey of 4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is QRWLQVHLFXKUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c18-17(19)10-4-3-9(11-12(10)15-20-14-11)13-5-8-16-6-1-2-7-16/h3-4,13H,1-2,5-8H2.
What are the key properties of 4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine?
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 277.28 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 60659961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).