3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid

C13H14N2O6 — CID 76939815

IUPAC3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
SMILESCNC(=O)CCOc1cc(C=CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-14-12(16)6-7-21-11-8-9(3-5-13(17)18)2-4-10(11)15(19)20/h2-5,8H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyXUBXEDCJIPHBNJ-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.21
Rot. Bonds7

About 3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid

3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid (PubChem CID 76939815) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
PubChem CID76939815
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
SMILESCNC(=O)CCOc1cc(C=CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-14-12(16)6-7-21-11-8-9(3-5-13(17)18)2-4-10(11)15(19)20/h2-5,8H,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyXUBXEDCJIPHBNJ-UHFFFAOYSA-N
XLogP1.21
TPSA118.77 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 ≤ 51.21
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

(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
CID 62116112
(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid
CID 106438966
3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide
CID 55061291
3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid
CID 77110325
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
N-ethyl-3-(5-formyl-2-nitrophenoxy)propanamide
CID 62326492
(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 81114819
3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76935874
(E)-3-(3-but-3-en-2-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 55067529
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
CID 43137799
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid (CID 76939815) is 3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid is CNC(=O)CCOc1cc(C=CC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid?
The InChIKey is XUBXEDCJIPHBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-14-12(16)6-7-21-11-8-9(3-5-13(17)18)2-4-10(11)15(19)20/h2-5,8H,6-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid?
3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 76939815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).