3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile

C11H12N4O2 — CID 54997173

IUPAC3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile
SMILESN#CCCN(c1ncccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C11H12N4O2/c12-6-2-8-14(9-4-5-9)11-10(15(16)17)3-1-7-13-11/h1,3,7,9H,2,4-5,8H2
InChIKeyZWNXBTQOKWDUDS-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.87
Rot. Bonds5

About 3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile

3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile (PubChem CID 54997173) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile
PubChem CID54997173
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile
SMILESN#CCCN(c1ncccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C11H12N4O2/c12-6-2-8-14(9-4-5-9)11-10(15(16)17)3-1-7-13-11/h1,3,7,9H,2,4-5,8H2
InChIKeyZWNXBTQOKWDUDS-UHFFFAOYSA-N
XLogP1.87
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile?
The IUPAC name of 3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile (CID 54997173) is 3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile?
The canonical SMILES for 3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile is N#CCCN(c1ncccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile?
The InChIKey is ZWNXBTQOKWDUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-6-2-8-14(9-4-5-9)11-10(15(16)17)3-1-7-13-11/h1,3,7,9H,2,4-5,8H2.
What are the key properties of 3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile?
3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile has a molecular weight of 232.24 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile is sourced from PubChem (CID 54997173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).