3-(3-aminopropoxy)-2-nitrobenzonitrile

C10H11N3O3 — CID 104720182

IUPAC3-(3-aminopropoxy)-2-nitrobenzonitrile
SMILESN#Cc1cccc(OCCCN)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3/c11-5-2-6-16-9-4-1-3-8(7-12)10(9)13(14)15/h1,3-4H,2,5-6,11H2
InChIKeyDHMPVQILOROYRX-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.19
Rot. Bonds5

About 3-(3-aminopropoxy)-2-nitrobenzonitrile

3-(3-aminopropoxy)-2-nitrobenzonitrile (PubChem CID 104720182) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-(3-aminopropoxy)-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-(3-aminopropoxy)-2-nitrobenzonitrile
PubChem CID104720182
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name3-(3-aminopropoxy)-2-nitrobenzonitrile
SMILESN#Cc1cccc(OCCCN)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3/c11-5-2-6-16-9-4-1-3-8(7-12)10(9)13(14)15/h1,3-4H,2,5-6,11H2
InChIKeyDHMPVQILOROYRX-UHFFFAOYSA-N
XLogP1.19
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-aminopropoxy)-2-nitrobenzonitrile?
The IUPAC name of 3-(3-aminopropoxy)-2-nitrobenzonitrile (CID 104720182) is 3-(3-aminopropoxy)-2-nitrobenzonitrile.
What is the SMILES notation for 3-(3-aminopropoxy)-2-nitrobenzonitrile?
The canonical SMILES for 3-(3-aminopropoxy)-2-nitrobenzonitrile is N#Cc1cccc(OCCCN)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-aminopropoxy)-2-nitrobenzonitrile?
The InChIKey is DHMPVQILOROYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c11-5-2-6-16-9-4-1-3-8(7-12)10(9)13(14)15/h1,3-4H,2,5-6,11H2.
What are the key properties of 3-(3-aminopropoxy)-2-nitrobenzonitrile?
3-(3-aminopropoxy)-2-nitrobenzonitrile has a molecular weight of 221.22 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropoxy)-2-nitrobenzonitrile is sourced from PubChem (CID 104720182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).