2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile

C13H14N2O4 — CID 65494076

IUPAC2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
SMILESCOc1ccc(OCC2(CC#N)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O4/c1-18-10-2-3-12(11(8-10)15(16)17)19-9-13(4-5-13)6-7-14/h2-3,8H,4-6,9H2,1H3
InChIKeyMJPCJOFMXRSLPO-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.68
Rot. Bonds6

About 2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile

2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile (PubChem CID 65494076) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
PubChem CID65494076
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
SMILESCOc1ccc(OCC2(CC#N)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O4/c1-18-10-2-3-12(11(8-10)15(16)17)19-9-13(4-5-13)6-7-14/h2-3,8H,4-6,9H2,1H3
InChIKeyMJPCJOFMXRSLPO-UHFFFAOYSA-N
XLogP2.68
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]acetic acid
CID 65496144
2-[1-[(2-formyl-4-methoxyphenoxy)methyl]cyclopropyl]acetonitrile
CID 65497766
2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile
CID 65496510
1-[(4-methoxy-2-nitrophenoxy)methyl]cyclohexan-1-amine
CID 64572751
2-[1-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 65497780
2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65495440
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
2-[1-[[2-(1-hydroxyethyl)-5-methoxyphenoxy]methyl]cyclopropyl]acetonitrile
CID 82001771
2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid
CID 107341391
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol
CID 102703848
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile (CID 65494076) is 2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile is COc1ccc(OCC2(CC#N)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile?
The InChIKey is MJPCJOFMXRSLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-18-10-2-3-12(11(8-10)15(16)17)19-9-13(4-5-13)6-7-14/h2-3,8H,4-6,9H2,1H3.
What are the key properties of 2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile?
2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile has a molecular weight of 262.26 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65494076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).