4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine

C10H17N5O2 — CID 154490816

IUPAC4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine
SMILESCN1CC[C@H](C2(N)C=CN=C(N)C2[N+](=O)[O-])C1
InChIInChI=1S/C10H17N5O2/c1-14-5-2-7(6-14)10(12)3-4-13-9(11)8(10)15(16)17/h3-4,7-8H,2,5-6,12H2,1H3,(H2,11,13)/t7-,8?,10?/m0/s1
InChIKeyJQKMMPBXJAIAJE-JEUQWKINSA-N
MW239.28 g/mol
LogP-0.83
Rot. Bonds2

About 4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine

4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine (PubChem CID 154490816) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine.

Molecular Properties

Compound Name4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine
PubChem CID154490816
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Name4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine
SMILESCN1CC[C@H](C2(N)C=CN=C(N)C2[N+](=O)[O-])C1
InChIInChI=1S/C10H17N5O2/c1-14-5-2-7(6-14)10(12)3-4-13-9(11)8(10)15(16)17/h3-4,7-8H,2,5-6,12H2,1H3,(H2,11,13)/t7-,8?,10?/m0/s1
InChIKeyJQKMMPBXJAIAJE-JEUQWKINSA-N
XLogP-0.83
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 5-0.83
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine?
The IUPAC name of 4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine (CID 154490816) is 4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine.
What is the SMILES notation for 4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine?
The canonical SMILES for 4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine is CN1CC[C@H](C2(N)C=CN=C(N)C2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine?
The InChIKey is JQKMMPBXJAIAJE-JEUQWKINSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-14-5-2-7(6-14)10(12)3-4-13-9(11)8(10)15(16)17/h3-4,7-8H,2,5-6,12H2,1H3,(H2,11,13)/t7-,8?,10?/m0/s1.
What are the key properties of 4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine?
4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine has a molecular weight of 239.28 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-methylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine is sourced from PubChem (CID 154490816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).