2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile

C13H12N2O4 — CID 65495440

IUPAC2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2cc(C=O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H12N2O4/c14-6-5-13(3-4-13)9-19-12-7-10(8-16)1-2-11(12)15(17)18/h1-2,7-8H,3-5,9H2
InChIKeyYQRCVPOJYKUWMH-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.48
Rot. Bonds6

About 2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile

2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile (PubChem CID 65495440) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
PubChem CID65495440
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2cc(C=O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H12N2O4/c14-6-5-13(3-4-13)9-19-12-7-10(8-16)1-2-11(12)15(17)18/h1-2,7-8H,3-5,9H2
InChIKeyYQRCVPOJYKUWMH-UHFFFAOYSA-N
XLogP2.48
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65494076
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid
CID 107341391
2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile
CID 65496510
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
3-[2-(2-hydroxyethoxy)ethoxy]-4-nitrobenzaldehyde
CID 62114322
2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65497766
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde
CID 62385138
3-[(4-fluorophenyl)methoxy]-4-nitrobenzaldehyde
CID 62116586

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile (CID 65495440) is 2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile is N#CCC1(COc2cc(C=O)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile?
The InChIKey is YQRCVPOJYKUWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c14-6-5-13(3-4-13)9-19-12-7-10(8-16)1-2-11(12)15(17)18/h1-2,7-8H,3-5,9H2.
What are the key properties of 2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile?
2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile has a molecular weight of 260.25 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65495440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).