(E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid

C11H12N2O4 — CID 103245821

IUPAC(E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c14-11(15)6-3-7-12-8-9-4-1-2-5-10(9)13(16)17/h1-6,12H,7-8H2,(H,14,15)/b6-3+
InChIKeyVIJDJFJLGXHDRD-ZZXKWVIFSA-N
MW236.23 g/mol
LogP1.33
Rot. Bonds6

About (E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid

(E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid (PubChem CID 103245821) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid
PubChem CID103245821
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O4/c14-11(15)6-3-7-12-8-9-4-1-2-5-10(9)13(16)17/h1-6,12H,7-8H2,(H,14,15)/b6-3+
InChIKeyVIJDJFJLGXHDRD-ZZXKWVIFSA-N
XLogP1.33
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

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2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
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N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid (CID 103245821) is (E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid is O=C(O)/C=C/CNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid?
The InChIKey is VIJDJFJLGXHDRD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-11(15)6-3-7-12-8-9-4-1-2-5-10(9)13(16)17/h1-6,12H,7-8H2,(H,14,15)/b6-3+.
What are the key properties of (E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid?
(E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid has a molecular weight of 236.23 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-nitrophenyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103245821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).