2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid

C12H14ClNO4 — CID 57013683

IUPAC2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid
SMILESC=C(NOCC(C)Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-8(7-17-14-9(2)12(15)16)18-11-5-3-10(13)4-6-11/h3-6,8,14H,2,7H2,1H3,(H,15,16)
InChIKeyBHJTTZQOESAUQY-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.23
Rot. Bonds7

About 2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid

2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid (PubChem CID 57013683) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid
PubChem CID57013683
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid
SMILESC=C(NOCC(C)Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-8(7-17-14-9(2)12(15)16)18-11-5-3-10(13)4-6-11/h3-6,8,14H,2,7H2,1H3,(H,15,16)
InChIKeyBHJTTZQOESAUQY-UHFFFAOYSA-N
XLogP2.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid (CID 57013683) is 2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid is C=C(NOCC(C)Oc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid?
The InChIKey is BHJTTZQOESAUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-8(7-17-14-9(2)12(15)16)18-11-5-3-10(13)4-6-11/h3-6,8,14H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid?
2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)propoxyamino]prop-2-enoic acid is sourced from PubChem (CID 57013683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).