2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid

C13H14ClNO3 — CID 56620641

IUPAC2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-9-5-6-12(14)8-11(9)4-3-7-18-15-10(2)13(16)17/h3-6,8,15H,2,7H2,1H3,(H,16,17)
InChIKeyKQVKGSBPNZTXNV-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.78
Rot. Bonds6

About 2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid

2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid (PubChem CID 56620641) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
PubChem CID56620641
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1cc(Cl)ccc1C)C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-9-5-6-12(14)8-11(9)4-3-7-18-15-10(2)13(16)17/h3-6,8,15H,2,7H2,1H3,(H,16,17)
InChIKeyKQVKGSBPNZTXNV-UHFFFAOYSA-N
XLogP2.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.78
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-(3-Chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid
CID 57066695
2-[3-(3-Chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
CID 57121690
2-Azido-5-[4-chloro-2-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 174864564
2-[3-(3,5-Dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56609109
2-[3-(2-Chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56612000
2-[3-(4-Chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56637946
2-[3-(3-Chlorophenyl)propoxyamino]but-2-enoic acid
CID 56986382
2-[5-(3-Chlorophenyl)pentoxyamino]prop-2-enoic acid
CID 57026846
2-[3-(4-Chlorophenyl)propoxyamino]prop-2-enoic acid
CID 57054088
2-[3-(3-Chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 57191375
2-[3-(3-Chlorophenyl)prop-2-enoxyamino]but-2-enoic acid
CID 57209553
2-[3-(3-Chloro-5-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 57217843

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid (CID 56620641) is 2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid is C=C(NOCC=Cc1cc(Cl)ccc1C)C(=O)O.
What is the InChIKey of 2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The InChIKey is KQVKGSBPNZTXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-9-5-6-12(14)8-11(9)4-3-7-18-15-10(2)13(16)17/h3-6,8,15H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid has a molecular weight of 267.71 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid is sourced from PubChem (CID 56620641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).