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

C11H19N5O2 — CID 154490817

IUPAC4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine
SMILESCCN1CC[C@H](C2(N)C=CN=C(N)C2[N+](=O)[O-])C1
InChIInChI=1S/C11H19N5O2/c1-2-15-6-3-8(7-15)11(13)4-5-14-10(12)9(11)16(17)18/h4-5,8-9H,2-3,6-7,13H2,1H3,(H2,12,14)/t8-,9?,11?/m0/s1
InChIKeyAXEMIOQWJKTCMI-SILCLGDVSA-N
MW253.31 g/mol
LogP-0.44
Rot. Bonds3

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

4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine (PubChem CID 154490817) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine.

Molecular Properties

Compound Name4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine
PubChem CID154490817
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine
SMILESCCN1CC[C@H](C2(N)C=CN=C(N)C2[N+](=O)[O-])C1
InChIInChI=1S/C11H19N5O2/c1-2-15-6-3-8(7-15)11(13)4-5-14-10(12)9(11)16(17)18/h4-5,8-9H,2-3,6-7,13H2,1H3,(H2,12,14)/t8-,9?,11?/m0/s1
InChIKeyAXEMIOQWJKTCMI-SILCLGDVSA-N
XLogP-0.44
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-0.44
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-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine?
The IUPAC name of 4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine (CID 154490817) is 4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine.
What is the SMILES notation for 4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine?
The canonical SMILES for 4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine is CCN1CC[C@H](C2(N)C=CN=C(N)C2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine?
The InChIKey is AXEMIOQWJKTCMI-SILCLGDVSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-2-15-6-3-8(7-15)11(13)4-5-14-10(12)9(11)16(17)18/h4-5,8-9H,2-3,6-7,13H2,1H3,(H2,12,14)/t8-,9?,11?/m0/s1.
What are the key properties of 4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine?
4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine has a molecular weight of 253.31 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-ethylpyrrolidin-3-yl]-3-nitro-3H-pyridine-2,4-diamine is sourced from PubChem (CID 154490817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).