5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile

C12H14N2O4 — CID 103488128

IUPAC5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile
SMILESCCOCC(C)Oc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H14N2O4/c1-3-17-8-9(2)18-11-4-5-12(14(15)16)10(6-11)7-13/h4-6,9H,3,8H2,1-2H3
InChIKeyYUOXYCBWJVNRSN-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.27
Rot. Bonds6

About 5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile

5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile (PubChem CID 103488128) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile
PubChem CID103488128
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile
SMILESCCOCC(C)Oc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H14N2O4/c1-3-17-8-9(2)18-11-4-5-12(14(15)16)10(6-11)7-13/h4-6,9H,3,8H2,1-2H3
InChIKeyYUOXYCBWJVNRSN-UHFFFAOYSA-N
XLogP2.27
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.27
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

5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
CID 113324293
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458
ethyl 2-(3-cyano-4-nitrophenyl)propanoate
CID 121011293
5-heptoxy-2-nitrobenzonitrile
CID 115501456
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
5-butan-2-yloxy-2-nitroaniline
CID 106752012
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
2-nitro-5-(2-oxopentan-3-yl)benzonitrile
CID 115500711
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile?
The IUPAC name of 5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile (CID 103488128) is 5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile?
The canonical SMILES for 5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile is CCOCC(C)Oc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile?
The InChIKey is YUOXYCBWJVNRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-17-8-9(2)18-11-4-5-12(14(15)16)10(6-11)7-13/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile?
5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile has a molecular weight of 250.25 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile is sourced from PubChem (CID 103488128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).