4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid

C12H14N2O5 — CID 139891254

IUPAC4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid
SMILESCCOC=CCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-2-19-7-3-6-13-10-5-4-9(12(15)16)8-11(10)14(17)18/h3-5,7-8,13H,2,6H2,1H3,(H,15,16)
InChIKeyRIDDVSGWRORJDW-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.26
Rot. Bonds7

About 4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid

4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid (PubChem CID 139891254) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid
PubChem CID139891254
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid
SMILESCCOC=CCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-2-19-7-3-6-13-10-5-4-9(12(15)16)8-11(10)14(17)18/h3-5,7-8,13H,2,6H2,1H3,(H,15,16)
InChIKeyRIDDVSGWRORJDW-UHFFFAOYSA-N
XLogP2.26
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate
CID 154942348
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
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N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide
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4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
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4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
CID 110480298
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
CID 106177297
4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid
CID 140862557
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
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4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
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4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid (CID 139891254) is 4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid is CCOC=CCNc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid?
The InChIKey is RIDDVSGWRORJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-19-7-3-6-13-10-5-4-9(12(15)16)8-11(10)14(17)18/h3-5,7-8,13H,2,6H2,1H3,(H,15,16).
What are the key properties of 4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid?
4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 139891254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).