5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile

C14H19N3O4 — CID 115751952

IUPAC5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
SMILESCOCCOCCCCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H19N3O4/c1-20-8-9-21-7-3-2-6-16-13-4-5-14(17(18)19)12(10-13)11-15/h4-5,10,16H,2-3,6-9H2,1H3
InChIKeyCUFKWAJJRBDUIG-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.32
Rot. Bonds10

About 5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile

5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile (PubChem CID 115751952) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
PubChem CID115751952
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
SMILESCOCCOCCCCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H19N3O4/c1-20-8-9-21-7-3-2-6-16-13-4-5-14(17(18)19)12(10-13)11-15/h4-5,10,16H,2-3,6-9H2,1H3
InChIKeyCUFKWAJJRBDUIG-UHFFFAOYSA-N
XLogP2.32
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.32
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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Related Compounds

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2-nitro-5-(pent-4-ynylamino)benzonitrile
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5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
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2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile
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5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
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2-bromo-4-(4-methoxybutylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile (CID 115751952) is 5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile is COCCOCCCCNc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile?
The InChIKey is CUFKWAJJRBDUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-20-8-9-21-7-3-2-6-16-13-4-5-14(17(18)19)12(10-13)11-15/h4-5,10,16H,2-3,6-9H2,1H3.
What are the key properties of 5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile?
5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile has a molecular weight of 293.32 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 115751952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).