4-(3-cyanopropoxy)-3-nitrobenzamide

C11H11N3O4 — CID 56636940

IUPAC4-(3-cyanopropoxy)-3-nitrobenzamide
SMILESN#CCCCOc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c12-5-1-2-6-18-10-4-3-8(11(13)15)7-9(10)14(16)17/h3-4,7H,1-2,6H2,(H2,13,15)
InChIKeyAMUDWRDTAXWSMQ-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.38
Rot. Bonds6

About 4-(3-cyanopropoxy)-3-nitrobenzamide

4-(3-cyanopropoxy)-3-nitrobenzamide (PubChem CID 56636940) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-(3-cyanopropoxy)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-cyanopropoxy)-3-nitrobenzamide
PubChem CID56636940
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name4-(3-cyanopropoxy)-3-nitrobenzamide
SMILESN#CCCCOc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O4/c12-5-1-2-6-18-10-4-3-8(11(13)15)7-9(10)14(16)17/h3-4,7H,1-2,6H2,(H2,13,15)
InChIKeyAMUDWRDTAXWSMQ-UHFFFAOYSA-N
XLogP1.38
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.38
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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Related Compounds

4-(2-amino-2-methylpropoxy)-3-nitrobenzamide
CID 64537194
4-(2,2-diethoxyethoxy)-3-nitrobenzamide
CID 63628246
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
3-nitro-4-(3-oxobutan-2-yloxy)benzamide
CID 62034378
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
4-(4-carbamoyl-2-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 77101030
3-nitro-4-[2-(2-oxocyclopentyl)ethoxy]benzamide
CID 79577781
4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82988528
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanopropoxy)-3-nitrobenzamide?
The IUPAC name of 4-(3-cyanopropoxy)-3-nitrobenzamide (CID 56636940) is 4-(3-cyanopropoxy)-3-nitrobenzamide.
What is the SMILES notation for 4-(3-cyanopropoxy)-3-nitrobenzamide?
The canonical SMILES for 4-(3-cyanopropoxy)-3-nitrobenzamide is N#CCCCOc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-cyanopropoxy)-3-nitrobenzamide?
The InChIKey is AMUDWRDTAXWSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-5-1-2-6-18-10-4-3-8(11(13)15)7-9(10)14(16)17/h3-4,7H,1-2,6H2,(H2,13,15).
What are the key properties of 4-(3-cyanopropoxy)-3-nitrobenzamide?
4-(3-cyanopropoxy)-3-nitrobenzamide has a molecular weight of 249.23 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanopropoxy)-3-nitrobenzamide is sourced from PubChem (CID 56636940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).