5-heptoxy-2-nitrobenzonitrile

C14H18N2O3 — CID 115501456

IUPAC5-heptoxy-2-nitrobenzonitrile
SMILESCCCCCCCOc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H18N2O3/c1-2-3-4-5-6-9-19-13-7-8-14(16(17)18)12(10-13)11-15/h7-8,10H,2-6,9H2,1H3
InChIKeyBXAKISPOQBWXSX-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.82
Rot. Bonds8

About 5-heptoxy-2-nitrobenzonitrile

5-heptoxy-2-nitrobenzonitrile (PubChem CID 115501456) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-heptoxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-heptoxy-2-nitrobenzonitrile
PubChem CID115501456
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-heptoxy-2-nitrobenzonitrile
SMILESCCCCCCCOc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H18N2O3/c1-2-3-4-5-6-9-19-13-7-8-14(16(17)18)12(10-13)11-15/h7-8,10H,2-6,9H2,1H3
InChIKeyBXAKISPOQBWXSX-UHFFFAOYSA-N
XLogP3.82
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
2-nitro-5-(3-phenylpropoxy)benzonitrile
CID 115501528
5-dodecoxy-2-hydroxybenzonitrile
CID 169297905
1-nitro-4-octadecoxybenzene
CID 4258205
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
2-chloro-4-decoxybenzonitrile
CID 102724082
2-bromo-4-hexoxybenzonitrile
CID 107276962
5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
CID 113324293
5-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
CID 66996234

Frequently Asked Questions

What is the IUPAC name of 5-heptoxy-2-nitrobenzonitrile?
The IUPAC name of 5-heptoxy-2-nitrobenzonitrile (CID 115501456) is 5-heptoxy-2-nitrobenzonitrile.
What is the SMILES notation for 5-heptoxy-2-nitrobenzonitrile?
The canonical SMILES for 5-heptoxy-2-nitrobenzonitrile is CCCCCCCOc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-heptoxy-2-nitrobenzonitrile?
The InChIKey is BXAKISPOQBWXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-3-4-5-6-9-19-13-7-8-14(16(17)18)12(10-13)11-15/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 5-heptoxy-2-nitrobenzonitrile?
5-heptoxy-2-nitrobenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-nitrobenzonitrile is sourced from PubChem (CID 115501456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).