2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile

C14H18N4O3 — CID 7110571

IUPAC2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCOCC1
InChIInChI=1S/C14H18N4O3/c15-11-12-10-13(18(19)20)2-3-14(12)16-4-1-5-17-6-8-21-9-7-17/h2-3,10,16H,1,4-9H2
InChIKeyVUVZTFWXKNCZDT-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.60
Rot. Bonds6

About 2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile

2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile (PubChem CID 7110571) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile
PubChem CID7110571
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCOCC1
InChIInChI=1S/C14H18N4O3/c15-11-12-10-13(18(19)20)2-3-14(12)16-4-1-5-17-6-8-21-9-7-17/h2-3,10,16H,1,4-9H2
InChIKeyVUVZTFWXKNCZDT-UHFFFAOYSA-N
XLogP1.60
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile?
The IUPAC name of 2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile (CID 7110571) is 2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCOCC1.
What is the InChIKey of 2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile?
The InChIKey is VUVZTFWXKNCZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c15-11-12-10-13(18(19)20)2-3-14(12)16-4-1-5-17-6-8-21-9-7-17/h2-3,10,16H,1,4-9H2.
What are the key properties of 2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile?
2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile has a molecular weight of 290.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylpropylamino)-5-nitrobenzonitrile is sourced from PubChem (CID 7110571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).