4-(2-cyclopropylethoxy)-2-nitrobenzonitrile

C12H12N2O3 — CID 114157445

IUPAC4-(2-cyclopropylethoxy)-2-nitrobenzonitrile
SMILESN#Cc1ccc(OCCC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3/c13-8-10-3-4-11(7-12(10)14(15)16)17-6-5-9-1-2-9/h3-4,7,9H,1-2,5-6H2
InChIKeyRFIAMFXOLUIKEE-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.65
Rot. Bonds5

About 4-(2-cyclopropylethoxy)-2-nitrobenzonitrile

4-(2-cyclopropylethoxy)-2-nitrobenzonitrile (PubChem CID 114157445) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(2-cyclopropylethoxy)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-cyclopropylethoxy)-2-nitrobenzonitrile
PubChem CID114157445
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-(2-cyclopropylethoxy)-2-nitrobenzonitrile
SMILESN#Cc1ccc(OCCC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3/c13-8-10-3-4-11(7-12(10)14(15)16)17-6-5-9-1-2-9/h3-4,7,9H,1-2,5-6H2
InChIKeyRFIAMFXOLUIKEE-UHFFFAOYSA-N
XLogP2.65
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
4-(cyclopropylmethoxy)-2-nitrophenol
CID 170626751
4-[3-(cyclopropylmethoxy)propylamino]-2-nitrobenzonitrile
CID 103746183
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile
CID 106485588
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
5-heptoxy-2-nitrobenzonitrile
CID 115501456
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile
CID 107708799
3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine
CID 62356879

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylethoxy)-2-nitrobenzonitrile?
The IUPAC name of 4-(2-cyclopropylethoxy)-2-nitrobenzonitrile (CID 114157445) is 4-(2-cyclopropylethoxy)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(2-cyclopropylethoxy)-2-nitrobenzonitrile?
The canonical SMILES for 4-(2-cyclopropylethoxy)-2-nitrobenzonitrile is N#Cc1ccc(OCCC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-cyclopropylethoxy)-2-nitrobenzonitrile?
The InChIKey is RFIAMFXOLUIKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-8-10-3-4-11(7-12(10)14(15)16)17-6-5-9-1-2-9/h3-4,7,9H,1-2,5-6H2.
What are the key properties of 4-(2-cyclopropylethoxy)-2-nitrobenzonitrile?
4-(2-cyclopropylethoxy)-2-nitrobenzonitrile has a molecular weight of 232.24 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethoxy)-2-nitrobenzonitrile is sourced from PubChem (CID 114157445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).