(2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile

C14H18N6O3 — CID 10969177

IUPAC(2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H18N6O3/c15-8-11-2-1-7-19(11)14(21)10-16-5-6-17-13-4-3-12(9-18-13)20(22)23/h3-4,9,11,16H,1-2,5-7,10H2,(H,17,18)/t11-/m0/s1
InChIKeyVEHQFHWMDLMEIN-NSHDSACASA-N
MW318.34 g/mol
LogP0.51
Rot. Bonds7

About (2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10969177) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is (2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10969177
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name(2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H18N6O3/c15-8-11-2-1-7-19(11)14(21)10-16-5-6-17-13-4-3-12(9-18-13)20(22)23/h3-4,9,11,16H,1-2,5-7,10H2,(H,17,18)/t11-/m0/s1
InChIKeyVEHQFHWMDLMEIN-NSHDSACASA-N
XLogP0.51
TPSA124.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile (CID 10969177) is (2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is VEHQFHWMDLMEIN-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N6O3/c15-8-11-2-1-7-19(11)14(21)10-16-5-6-17-13-4-3-12(9-18-13)20(22)23/h3-4,9,11,16H,1-2,5-7,10H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 318.34 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10969177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).