[(E)-pent-1-enyl] 4-nitrobenzoate

C12H13NO4 — CID 142791042

IUPAC[(E)-pent-1-enyl] 4-nitrobenzoate
SMILESCCC/C=C/OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h4-9H,2-3H2,1H3/b9-4+
InChIKeyCSHJPFXVBNQLKU-RUDMXATFSA-N
MW235.24 g/mol
LogP3.07
Rot. Bonds5

About [(E)-pent-1-enyl] 4-nitrobenzoate

[(E)-pent-1-enyl] 4-nitrobenzoate (PubChem CID 142791042) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is [(E)-pent-1-enyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(E)-pent-1-enyl] 4-nitrobenzoate
PubChem CID142791042
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name[(E)-pent-1-enyl] 4-nitrobenzoate
SMILESCCC/C=C/OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h4-9H,2-3H2,1H3/b9-4+
InChIKeyCSHJPFXVBNQLKU-RUDMXATFSA-N
XLogP3.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

[ethyl(propyl)amino] 4-nitrobenzoate
CID 170345186
trimethylsilyl 4-nitrobenzoate
CID 12579305
butan-2-yl 4-nitrobenzoate
CID 591695
pentan-3-yl 4-nitrobenzoate
CID 91720901
acetyloxymethyl 4-nitrobenzoate
CID 141015778
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
[(E)-dec-1-enyl] 4-hydroxybenzoate
CID 101322252
2-oxobutyl 4-nitrobenzoate
CID 121296257
[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate
CID 44514622
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
2-butoxyethyl 4-nitrobenzoate
CID 3018330
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153

Frequently Asked Questions

What is the IUPAC name of [(E)-pent-1-enyl] 4-nitrobenzoate?
The IUPAC name of [(E)-pent-1-enyl] 4-nitrobenzoate (CID 142791042) is [(E)-pent-1-enyl] 4-nitrobenzoate.
What is the SMILES notation for [(E)-pent-1-enyl] 4-nitrobenzoate?
The canonical SMILES for [(E)-pent-1-enyl] 4-nitrobenzoate is CCC/C=C/OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(E)-pent-1-enyl] 4-nitrobenzoate?
The InChIKey is CSHJPFXVBNQLKU-RUDMXATFSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h4-9H,2-3H2,1H3/b9-4+.
What are the key properties of [(E)-pent-1-enyl] 4-nitrobenzoate?
[(E)-pent-1-enyl] 4-nitrobenzoate has a molecular weight of 235.24 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pent-1-enyl] 4-nitrobenzoate is sourced from PubChem (CID 142791042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).