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

C13H14N2O6 — CID 43312324

IUPAC(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid
SMILESCC(COc1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C13H14N2O6/c1-8(13(14)18)7-21-11-4-2-9(3-5-12(16)17)6-10(11)15(19)20/h2-6,8H,7H2,1H3,(H2,14,18)(H,16,17)/b5-3+
InChIKeyBYOWJAQIHFVBRW-HWKANZROSA-N
MW294.26 g/mol
LogP1.19
Rot. Bonds7

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

(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid (PubChem CID 43312324) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid
PubChem CID43312324
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid
SMILESCC(COc1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C13H14N2O6/c1-8(13(14)18)7-21-11-4-2-9(3-5-12(16)17)6-10(11)15(19)20/h2-6,8H,7H2,1H3,(H2,14,18)(H,16,17)/b5-3+
InChIKeyBYOWJAQIHFVBRW-HWKANZROSA-N
XLogP1.19
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.19
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

(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
CID 43137799
(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
2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43311885
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 43312316
(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
CID 62116112
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid (CID 43312324) is (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid is CC(COc1ccc(/C=C/C(=O)O)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is BYOWJAQIHFVBRW-HWKANZROSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-8(13(14)18)7-21-11-4-2-9(3-5-12(16)17)6-10(11)15(19)20/h2-6,8H,7H2,1H3,(H2,14,18)(H,16,17)/b5-3+.
What are the key properties of (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 43312324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).