6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride

C12H14ClN5O2 — CID 71635770

IUPAC6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2nc(N[C@H]3CCNC3)cnc2c1
InChIInChI=1S/C12H13N5O2.ClH/c18-17(19)9-1-2-10-11(5-9)14-7-12(16-10)15-8-3-4-13-6-8;/h1-2,5,7-8,13H,3-4,6H2,(H,15,16);1H/t8-;/m0./s1
InChIKeyOODZNXKBBYWZDC-QRPNPIFTSA-N
MW295.73 g/mol
LogP1.73
Rot. Bonds3

About 6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride

6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride (PubChem CID 71635770) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride.

Molecular Properties

Compound Name6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
PubChem CID71635770
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Name6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2nc(N[C@H]3CCNC3)cnc2c1
InChIInChI=1S/C12H13N5O2.ClH/c18-17(19)9-1-2-10-11(5-9)14-7-12(16-10)15-8-3-4-13-6-8;/h1-2,5,7-8,13H,3-4,6H2,(H,15,16);1H/t8-;/m0./s1
InChIKeyOODZNXKBBYWZDC-QRPNPIFTSA-N
XLogP1.73
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.73
H-Bond Donors ≤ 52
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

5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71635955
6,7-difluoro-N-[(3R)-pyrrolidin-3-yl]quinoxalin-2-amine
CID 67578682
6-nitro-N-(pyrrolidin-2-ylmethyl)quinoxalin-2-amine;hydrochloride
CID 71635780
N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71641222
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline;hydrochloride
CID 71636235
6-nitro-N-[[(2S)-piperidin-2-yl]methyl]quinoxalin-2-amine
CID 97177886
6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline
CID 97178113
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
CID 71636236
6-nitro-2-(pyrrolidin-3-ylmethylsulfonyl)quinoxaline
CID 71636216
N-methyl-7-nitroquinoxalin-2-amine
CID 119087544

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride?
The IUPAC name of 6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride (CID 71635770) is 6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride.
What is the SMILES notation for 6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride?
The canonical SMILES for 6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride is Cl.O=[N+]([O-])c1ccc2nc(N[C@H]3CCNC3)cnc2c1.
What is the InChIKey of 6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride?
The InChIKey is OODZNXKBBYWZDC-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H13N5O2.ClH/c18-17(19)9-1-2-10-11(5-9)14-7-12(16-10)15-8-3-4-13-6-8;/h1-2,5,7-8,13H,3-4,6H2,(H,15,16);1H/t8-;/m0./s1.
What are the key properties of 6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride?
6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride has a molecular weight of 295.73 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride is sourced from PubChem (CID 71635770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).