butyl 3-formyl-4-nitrobenzoate

C12H13NO5 — CID 91501661

IUPACbutyl 3-formyl-4-nitrobenzoate
SMILESCCCCOC(=O)c1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C12H13NO5/c1-2-3-6-18-12(15)9-4-5-11(13(16)17)10(7-9)8-14/h4-5,7-8H,2-3,6H2,1H3
InChIKeyGCYUSFBBHWBXLT-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.36
Rot. Bonds6

About butyl 3-formyl-4-nitrobenzoate

butyl 3-formyl-4-nitrobenzoate (PubChem CID 91501661) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is butyl 3-formyl-4-nitrobenzoate.

Molecular Properties

Compound Namebutyl 3-formyl-4-nitrobenzoate
PubChem CID91501661
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namebutyl 3-formyl-4-nitrobenzoate
SMILESCCCCOC(=O)c1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C12H13NO5/c1-2-3-6-18-12(15)9-4-5-11(13(16)17)10(7-9)8-14/h4-5,7-8H,2-3,6H2,1H3
InChIKeyGCYUSFBBHWBXLT-UHFFFAOYSA-N
XLogP2.36
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butyl 3-formyl-4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
pentyl 4-amino-3-nitrobenzoate
CID 14047496
2-(dibutoxymethyl)-4-fluoro-1-nitrobenzene;5-fluoro-2-nitrobenzaldehyde
CID 157320094
butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 3682164
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136
butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549806
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
decyl 3-(2,4-dinitroanilino)benzoate
CID 3094919
5-butoxy-2-nitrobenzamide
CID 70418423

Frequently Asked Questions

What is the IUPAC name of butyl 3-formyl-4-nitrobenzoate?
The IUPAC name of butyl 3-formyl-4-nitrobenzoate (CID 91501661) is butyl 3-formyl-4-nitrobenzoate.
What is the SMILES notation for butyl 3-formyl-4-nitrobenzoate?
The canonical SMILES for butyl 3-formyl-4-nitrobenzoate is CCCCOC(=O)c1ccc([N+](=O)[O-])c(C=O)c1.
What is the InChIKey of butyl 3-formyl-4-nitrobenzoate?
The InChIKey is GCYUSFBBHWBXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-3-6-18-12(15)9-4-5-11(13(16)17)10(7-9)8-14/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of butyl 3-formyl-4-nitrobenzoate?
butyl 3-formyl-4-nitrobenzoate has a molecular weight of 251.24 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-formyl-4-nitrobenzoate is sourced from PubChem (CID 91501661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).