2-butoxy-5-methoxy-4-nitrobenzonitrile

C12H14N2O4 — CID 151778779

IUPAC2-butoxy-5-methoxy-4-nitrobenzonitrile
SMILESCCCCOc1cc([N+](=O)[O-])c(OC)cc1C#N
InChIInChI=1S/C12H14N2O4/c1-3-4-5-18-11-7-10(14(15)16)12(17-2)6-9(11)8-13/h6-7H,3-5H2,1-2H3
InChIKeyRUDJOQJZVHQVCW-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.65
Rot. Bonds6

About 2-butoxy-5-methoxy-4-nitrobenzonitrile

2-butoxy-5-methoxy-4-nitrobenzonitrile (PubChem CID 151778779) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-butoxy-5-methoxy-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-butoxy-5-methoxy-4-nitrobenzonitrile
PubChem CID151778779
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-butoxy-5-methoxy-4-nitrobenzonitrile
SMILESCCCCOc1cc([N+](=O)[O-])c(OC)cc1C#N
InChIInChI=1S/C12H14N2O4/c1-3-4-5-18-11-7-10(14(15)16)12(17-2)6-9(11)8-13/h6-7H,3-5H2,1-2H3
InChIKeyRUDJOQJZVHQVCW-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
3-butoxy-5-methoxy-4-nitrophenol
CID 71221076
5-heptoxy-2-nitrobenzonitrile
CID 115501456
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
2-butoxy-4-methylsulfonylbenzonitrile
CID 59169933
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
2-hexoxy-6-nitrobenzonitrile
CID 125468963

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-methoxy-4-nitrobenzonitrile?
The IUPAC name of 2-butoxy-5-methoxy-4-nitrobenzonitrile (CID 151778779) is 2-butoxy-5-methoxy-4-nitrobenzonitrile.
What is the SMILES notation for 2-butoxy-5-methoxy-4-nitrobenzonitrile?
The canonical SMILES for 2-butoxy-5-methoxy-4-nitrobenzonitrile is CCCCOc1cc([N+](=O)[O-])c(OC)cc1C#N.
What is the InChIKey of 2-butoxy-5-methoxy-4-nitrobenzonitrile?
The InChIKey is RUDJOQJZVHQVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-4-5-18-11-7-10(14(15)16)12(17-2)6-9(11)8-13/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-butoxy-5-methoxy-4-nitrobenzonitrile?
2-butoxy-5-methoxy-4-nitrobenzonitrile has a molecular weight of 250.25 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-methoxy-4-nitrobenzonitrile is sourced from PubChem (CID 151778779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).