(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid

C13H14N2O6 — CID 43137799

IUPAC(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)Oc1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-8(13(18)14-2)21-11-5-3-9(4-6-12(16)17)7-10(11)15(19)20/h3-8H,1-2H3,(H,14,18)(H,16,17)/b6-4+
InChIKeyCUPZAAXVHNTTHP-GQCTYLIASA-N
MW294.26 g/mol
LogP1.21
Rot. Bonds6

About (E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid

(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid (PubChem CID 43137799) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is (E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
PubChem CID43137799
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)Oc1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-8(13(18)14-2)21-11-5-3-9(4-6-12(16)17)7-10(11)15(19)20/h3-8H,1-2H3,(H,14,18)(H,16,17)/b6-4+
InChIKeyCUPZAAXVHNTTHP-GQCTYLIASA-N
XLogP1.21
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 43312324
N-methyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277695
(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 81114819
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
(2R)-2-(4-formyl-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 8558961
(E)-3-(3-but-3-en-2-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 55067529
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid (CID 43137799) is (E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid is CNC(=O)C(C)Oc1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is CUPZAAXVHNTTHP-GQCTYLIASA-N. The full InChI is InChI=1S/C13H14N2O6/c1-8(13(18)14-2)21-11-5-3-9(4-6-12(16)17)7-10(11)15(19)20/h3-8H,1-2H3,(H,14,18)(H,16,17)/b6-4+.
What are the key properties of (E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 43137799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).