2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid

C12H12ClNO3 — CID 56612000

IUPAC2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H12ClNO3/c1-9(12(15)16)14-17-8-4-6-10-5-2-3-7-11(10)13/h2-7,14H,1,8H2,(H,15,16)
InChIKeyHFWDUZJJZFQODG-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.47
Rot. Bonds6

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

2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid (PubChem CID 56612000) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
PubChem CID56612000
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H12ClNO3/c1-9(12(15)16)14-17-8-4-6-10-5-2-3-7-11(10)13/h2-7,14H,1,8H2,(H,15,16)
InChIKeyHFWDUZJJZFQODG-UHFFFAOYSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.47
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'}

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Related Compounds

2-[3-(4-Fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56618313
3-Fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
CID 56634144
2-[3-(3-Chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid
CID 57066695
2-[3-(3-Chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
CID 57121690
(Z)-2-azido-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid
CID 175458186
(Z)-2-azido-3-(2-chloro-4-fluorophenyl)prop-2-enoic acid
CID 175458371
2,6-Dichlorobenzylidene amino guanidine acetate
CID 129729627
(E)-2-amino-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 104830988
(E)-2-amino-3-(2-chloro-5-fluorophenyl)prop-2-enoic acid
CID 105395784
(E)-2-amino-3-(4-chloro-2-fluoro-3-methylphenyl)prop-2-enoic acid
CID 133621743
(E)-2-amino-3-(6-chloro-2,3-difluorophenyl)prop-2-enoic acid
CID 133633395
2-Amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
CID 164650886

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid (CID 56612000) is 2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid is C=C(NOCC=Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
The InChIKey is HFWDUZJJZFQODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-9(12(15)16)14-17-8-4-6-10-5-2-3-7-11(10)13/h2-7,14H,1,8H2,(H,15,16).
What are the key properties of 2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid has a molecular weight of 253.68 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid is sourced from PubChem (CID 56612000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).