5-but-3-enoxy-2-nitrobenzoic acid

C11H11NO5 — CID 29005919

IUPAC5-but-3-enoxy-2-nitrobenzoic acid
SMILESC=CCCOc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C11H11NO5/c1-2-3-6-17-8-4-5-10(12(15)16)9(7-8)11(13)14/h2,4-5,7H,1,3,6H2,(H,13,14)
InChIKeyDOXBEPAASFAHOD-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.25
Rot. Bonds6

About 5-but-3-enoxy-2-nitrobenzoic acid

5-but-3-enoxy-2-nitrobenzoic acid (PubChem CID 29005919) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 5-but-3-enoxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-but-3-enoxy-2-nitrobenzoic acid
PubChem CID29005919
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name5-but-3-enoxy-2-nitrobenzoic acid
SMILESC=CCCOc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C11H11NO5/c1-2-3-6-17-8-4-5-10(12(15)16)9(7-8)11(13)14/h2,4-5,7H,1,3,6H2,(H,13,14)
InChIKeyDOXBEPAASFAHOD-UHFFFAOYSA-N
XLogP2.25
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
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2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
2-chloro-1-nitro-4-pent-4-enoxybenzene
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CID 91046691
CID 91046691
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739598
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739673

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enoxy-2-nitrobenzoic acid?
The IUPAC name of 5-but-3-enoxy-2-nitrobenzoic acid (CID 29005919) is 5-but-3-enoxy-2-nitrobenzoic acid.
What is the SMILES notation for 5-but-3-enoxy-2-nitrobenzoic acid?
The canonical SMILES for 5-but-3-enoxy-2-nitrobenzoic acid is C=CCCOc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-but-3-enoxy-2-nitrobenzoic acid?
The InChIKey is DOXBEPAASFAHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-2-3-6-17-8-4-5-10(12(15)16)9(7-8)11(13)14/h2,4-5,7H,1,3,6H2,(H,13,14).
What are the key properties of 5-but-3-enoxy-2-nitrobenzoic acid?
5-but-3-enoxy-2-nitrobenzoic acid has a molecular weight of 237.21 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enoxy-2-nitrobenzoic acid is sourced from PubChem (CID 29005919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).