5-tert-butyl-3-nitro-2-propoxybenzonitrile

C14H18N2O3 — CID 100586417

IUPAC5-tert-butyl-3-nitro-2-propoxybenzonitrile
SMILESCCCOc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-5-6-19-13-10(9-15)7-11(14(2,3)4)8-12(13)16(17)18/h7-8H,5-6H2,1-4H3
InChIKeyPWOIUZJRLUUMSA-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.55
Rot. Bonds4

About 5-tert-butyl-3-nitro-2-propoxybenzonitrile

5-tert-butyl-3-nitro-2-propoxybenzonitrile (PubChem CID 100586417) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-tert-butyl-3-nitro-2-propoxybenzonitrile.

Molecular Properties

Compound Name5-tert-butyl-3-nitro-2-propoxybenzonitrile
PubChem CID100586417
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-tert-butyl-3-nitro-2-propoxybenzonitrile
SMILESCCCOc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-5-6-19-13-10(9-15)7-11(14(2,3)4)8-12(13)16(17)18/h7-8H,5-6H2,1-4H3
InChIKeyPWOIUZJRLUUMSA-UHFFFAOYSA-N
XLogP3.55
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.55
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

2-ethoxy-3,5-dinitrobenzonitrile
CID 4527967
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol
CID 67794406
5-heptoxy-2-nitrobenzonitrile
CID 115501456
2-butoxy-5-methoxy-4-nitrobenzonitrile
CID 151778779
3,6-ditert-butyl-1-nitronaphthalene
CID 640604
3-amino-5-tert-butyl-2-methoxybenzonitrile;5-tert-butyl-2-hydroxybenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzaldehyde;5-tert-butyl-2-hydroxy-3-nitrobenzonitrile;5-tert-butyl-2-methoxy-3-nitrobenzonitrile
CID 157219578
N-ethyl-5-nitro-2,4-dipropoxyaniline
CID 96710244
tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate
CID 174420735
5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde
CID 100582632

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-nitro-2-propoxybenzonitrile?
The IUPAC name of 5-tert-butyl-3-nitro-2-propoxybenzonitrile (CID 100586417) is 5-tert-butyl-3-nitro-2-propoxybenzonitrile.
What is the SMILES notation for 5-tert-butyl-3-nitro-2-propoxybenzonitrile?
The canonical SMILES for 5-tert-butyl-3-nitro-2-propoxybenzonitrile is CCCOc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-3-nitro-2-propoxybenzonitrile?
The InChIKey is PWOIUZJRLUUMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-5-6-19-13-10(9-15)7-11(14(2,3)4)8-12(13)16(17)18/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-tert-butyl-3-nitro-2-propoxybenzonitrile?
5-tert-butyl-3-nitro-2-propoxybenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-nitro-2-propoxybenzonitrile is sourced from PubChem (CID 100586417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).