(E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid

C14H16N2O5 — CID 82730452

IUPAC(E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid
SMILESCN(c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C14H16N2O5/c1-15(11-6-7-21-9-11)12-4-2-10(3-5-14(17)18)8-13(12)16(19)20/h2-5,8,11H,6-7,9H2,1H3,(H,17,18)/b5-3+
InChIKeyLIMGUBUBWHNJTG-HWKANZROSA-N
MW292.29 g/mol
LogP1.92
Rot. Bonds5

About (E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid

(E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid (PubChem CID 82730452) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid
PubChem CID82730452
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid
SMILESCN(c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C14H16N2O5/c1-15(11-6-7-21-9-11)12-4-2-10(3-5-14(17)18)8-13(12)16(19)20/h2-5,8,11H,6-7,9H2,1H3,(H,17,18)/b5-3+
InChIKeyLIMGUBUBWHNJTG-HWKANZROSA-N
XLogP1.92
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid (CID 82730452) is (E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid is CN(c1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-])C1CCOC1.
What is the InChIKey of (E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is LIMGUBUBWHNJTG-HWKANZROSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-15(11-6-7-21-9-11)12-4-2-10(3-5-14(17)18)8-13(12)16(19)20/h2-5,8,11H,6-7,9H2,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 82730452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).