5-(4-formyl-2-nitrophenoxy)pentanenitrile

C12H12N2O4 — CID 60673949

IUPAC5-(4-formyl-2-nitrophenoxy)pentanenitrile
SMILESN#CCCCCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c13-6-2-1-3-7-18-12-5-4-10(9-15)8-11(12)14(16)17/h4-5,8-9H,1-3,7H2
InChIKeySTDHORDVZNZFMC-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.48
Rot. Bonds7

About 5-(4-formyl-2-nitrophenoxy)pentanenitrile

5-(4-formyl-2-nitrophenoxy)pentanenitrile (PubChem CID 60673949) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-(4-formyl-2-nitrophenoxy)pentanenitrile.

Molecular Properties

Compound Name5-(4-formyl-2-nitrophenoxy)pentanenitrile
PubChem CID60673949
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name5-(4-formyl-2-nitrophenoxy)pentanenitrile
SMILESN#CCCCCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c13-6-2-1-3-7-18-12-5-4-10(9-15)8-11(12)14(16)17/h4-5,8-9H,1-3,7H2
InChIKeySTDHORDVZNZFMC-UHFFFAOYSA-N
XLogP2.48
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

3-nitro-4-propoxybenzaldehyde
CID 28690176
3-nitro-4-pent-3-ynoxybenzaldehyde
CID 104744033
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
CID 65092862
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
4-(3-cyanopropoxy)-3-nitrobenzamide
CID 56636940
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
CID 62116895

Frequently Asked Questions

What is the IUPAC name of 5-(4-formyl-2-nitrophenoxy)pentanenitrile?
The IUPAC name of 5-(4-formyl-2-nitrophenoxy)pentanenitrile (CID 60673949) is 5-(4-formyl-2-nitrophenoxy)pentanenitrile.
What is the SMILES notation for 5-(4-formyl-2-nitrophenoxy)pentanenitrile?
The canonical SMILES for 5-(4-formyl-2-nitrophenoxy)pentanenitrile is N#CCCCCOc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-formyl-2-nitrophenoxy)pentanenitrile?
The InChIKey is STDHORDVZNZFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-6-2-1-3-7-18-12-5-4-10(9-15)8-11(12)14(16)17/h4-5,8-9H,1-3,7H2.
What are the key properties of 5-(4-formyl-2-nitrophenoxy)pentanenitrile?
5-(4-formyl-2-nitrophenoxy)pentanenitrile has a molecular weight of 248.24 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-formyl-2-nitrophenoxy)pentanenitrile is sourced from PubChem (CID 60673949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).