5-butoxy-2-nitrobenzamide

C11H14N2O4 — CID 70418423

IUPAC5-butoxy-2-nitrobenzamide
SMILESCCCCOc1ccc([N+](=O)[O-])c(C(N)=O)c1
InChIInChI=1S/C11H14N2O4/c1-2-3-6-17-8-4-5-10(13(15)16)9(7-8)11(12)14/h4-5,7H,2-3,6H2,1H3,(H2,12,14)
InChIKeyCLCQZFCRNGBMCI-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.87
Rot. Bonds6

About 5-butoxy-2-nitrobenzamide

5-butoxy-2-nitrobenzamide (PubChem CID 70418423) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-butoxy-2-nitrobenzamide.

Molecular Properties

Compound Name5-butoxy-2-nitrobenzamide
PubChem CID70418423
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name5-butoxy-2-nitrobenzamide
SMILESCCCCOc1ccc([N+](=O)[O-])c(C(N)=O)c1
InChIInChI=1S/C11H14N2O4/c1-2-3-6-17-8-4-5-10(13(15)16)9(7-8)11(12)14/h4-5,7H,2-3,6H2,1H3,(H2,12,14)
InChIKeyCLCQZFCRNGBMCI-UHFFFAOYSA-N
XLogP1.87
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
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

3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione
CID 19692212
2-nitro-5-(3-pyridin-4-ylpropoxy)benzamide
CID 146333511
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate
CID 177325757
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
2-amino-5-(2-butoxyethoxy)benzamide
CID 61307409
5-heptoxy-2-nitrobenzonitrile
CID 115501456
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone
CID 106665886
1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
CID 104529884
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458
4-(3-acetyl-4-nitrophenoxy)-2-pyrrolidin-1-ylbutanamide
CID 70054137

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-nitrobenzamide?
The IUPAC name of 5-butoxy-2-nitrobenzamide (CID 70418423) is 5-butoxy-2-nitrobenzamide.
What is the SMILES notation for 5-butoxy-2-nitrobenzamide?
The canonical SMILES for 5-butoxy-2-nitrobenzamide is CCCCOc1ccc([N+](=O)[O-])c(C(N)=O)c1.
What is the InChIKey of 5-butoxy-2-nitrobenzamide?
The InChIKey is CLCQZFCRNGBMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-3-6-17-8-4-5-10(13(15)16)9(7-8)11(12)14/h4-5,7H,2-3,6H2,1H3,(H2,12,14).
What are the key properties of 5-butoxy-2-nitrobenzamide?
5-butoxy-2-nitrobenzamide has a molecular weight of 238.24 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-nitrobenzamide is sourced from PubChem (CID 70418423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).