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

C13H16ClN5O2 — CID 71641222

IUPACN-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
SMILESCN(c1cnc2cc([N+](=O)[O-])ccc2n1)[C@H]1CCNC1.Cl
InChIInChI=1S/C13H15N5O2.ClH/c1-17(10-4-5-14-7-10)13-8-15-12-6-9(18(19)20)2-3-11(12)16-13;/h2-3,6,8,10,14H,4-5,7H2,1H3;1H/t10-;/m0./s1
InChIKeyOTYBULGFIVWJTK-PPHPATTJSA-N
MW309.76 g/mol
LogP1.76
Rot. Bonds3

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

N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride (PubChem CID 71641222) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
PubChem CID71641222
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC NameN-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
SMILESCN(c1cnc2cc([N+](=O)[O-])ccc2n1)[C@H]1CCNC1.Cl
InChIInChI=1S/C13H15N5O2.ClH/c1-17(10-4-5-14-7-10)13-8-15-12-6-9(18(19)20)2-3-11(12)16-13;/h2-3,6,8,10,14H,4-5,7H2,1H3;1H/t10-;/m0./s1
InChIKeyOTYBULGFIVWJTK-PPHPATTJSA-N
XLogP1.76
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.76
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

N-methyl-6-nitro-N-pyrrolidin-3-ylquinolin-2-amine
CID 63301397
N-methyl-N-[(3R)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71641013
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
CID 71641409
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 71641407
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71635770
N-methyl-6-nitro-N-[[(2R)-pyrrolidin-2-yl]methyl]quinoxalin-2-amine
CID 97164338
N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
CID 63301746
N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71640902
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline;hydrochloride
CID 71636235
6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline
CID 97178113
6-nitro-2-(pyrrolidin-3-ylmethylsulfonyl)quinoxaline
CID 71636216

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride?
The IUPAC name of N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride (CID 71641222) is N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride.
What is the SMILES notation for N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride?
The canonical SMILES for N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride is CN(c1cnc2cc([N+](=O)[O-])ccc2n1)[C@H]1CCNC1.Cl.
What is the InChIKey of N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride?
The InChIKey is OTYBULGFIVWJTK-PPHPATTJSA-N. The full InChI is InChI=1S/C13H15N5O2.ClH/c1-17(10-4-5-14-7-10)13-8-15-12-6-9(18(19)20)2-3-11(12)16-13;/h2-3,6,8,10,14H,4-5,7H2,1H3;1H/t10-;/m0./s1.
What are the key properties of N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride?
N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride has a molecular weight of 309.76 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride is sourced from PubChem (CID 71641222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).