4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine

C12H15N5O3 — CID 104973311

IUPAC4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCC[C@@H]2CCCN2)c2nonc12
InChIInChI=1S/C12H15N5O3/c18-17(19)10-4-3-9(11-12(10)16-20-15-11)14-7-5-8-2-1-6-13-8/h3-4,8,13-14H,1-2,5-7H2/t8-/m0/s1
InChIKeySPBUUVAHSJLQQB-QMMMGPOBSA-N
MW277.28 g/mol
LogP1.68
Rot. Bonds5

About 4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine

4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine (PubChem CID 104973311) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine
PubChem CID104973311
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine
SMILESO=[N+]([O-])c1ccc(NCC[C@@H]2CCCN2)c2nonc12
InChIInChI=1S/C12H15N5O3/c18-17(19)10-4-3-9(11-12(10)16-20-15-11)14-7-5-8-2-1-6-13-8/h3-4,8,13-14H,1-2,5-7H2/t8-/m0/s1
InChIKeySPBUUVAHSJLQQB-QMMMGPOBSA-N
XLogP1.68
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
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

8-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]quinolin-5-amine
CID 104973546
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-8-amine
CID 103142364
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343
6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 114794496
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]piperidin-2-one
CID 62060382
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine (CID 104973311) is 4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine is O=[N+]([O-])c1ccc(NCC[C@@H]2CCCN2)c2nonc12.
What is the InChIKey of 4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine?
The InChIKey is SPBUUVAHSJLQQB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N5O3/c18-17(19)10-4-3-9(11-12(10)16-20-15-11)14-7-5-8-2-1-6-13-8/h3-4,8,13-14H,1-2,5-7H2/t8-/m0/s1.
What are the key properties of 4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine?
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine has a molecular weight of 277.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 104973311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).