2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid

C12H14ClNO3 — CID 57054088

IUPAC2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid
SMILESC=C(NOCCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-9(12(15)16)14-17-8-2-3-10-4-6-11(13)7-5-10/h4-7,14H,1-3,8H2,(H,15,16)
InChIKeyMREFMTJHWVBTQA-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.39
Rot. Bonds7

About 2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid

2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid (PubChem CID 57054088) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid
PubChem CID57054088
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid
SMILESC=C(NOCCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-9(12(15)16)14-17-8-2-3-10-4-6-11(13)7-5-10/h4-7,14H,1-3,8H2,(H,15,16)
InChIKeyMREFMTJHWVBTQA-UHFFFAOYSA-N
XLogP2.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid (CID 57054088) is 2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid is C=C(NOCCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid?
The InChIKey is MREFMTJHWVBTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-9(12(15)16)14-17-8-2-3-10-4-6-11(13)7-5-10/h4-7,14H,1-3,8H2,(H,15,16).
What are the key properties of 2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid?
2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)propoxyamino]prop-2-enoic acid is sourced from PubChem (CID 57054088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).