3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate

C9H7ClNO4- — CID 163132185

IUPAC3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate
SMILESO=C([O-])C=Cc1cc(N(O)O)ccc1Cl
InChIInChI=1S/C9H8ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5,14-15H,(H,12,13)/p-1
InChIKeyYHWHJWHNCLWQCT-UHFFFAOYSA-M
MW228.61 g/mol
LogP0.69
Rot. Bonds3

About 3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate

3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate (PubChem CID 163132185) has the molecular formula C9H7ClNO4- and a molecular weight of 228.61 g/mol. Its IUPAC name is 3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate
PubChem CID163132185
Molecular FormulaC9H7ClNO4-
Molecular Weight228.61 g/mol
Exact Mass228.01
IUPAC Name3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate
SMILESO=C([O-])C=Cc1cc(N(O)O)ccc1Cl
InChIInChI=1S/C9H8ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5,14-15H,(H,12,13)/p-1
InChIKeyYHWHJWHNCLWQCT-UHFFFAOYSA-M
XLogP0.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.61
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate?
The IUPAC name of 3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate (CID 163132185) is 3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate.
What is the SMILES notation for 3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate?
The canonical SMILES for 3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate is O=C([O-])C=Cc1cc(N(O)O)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate?
The InChIKey is YHWHJWHNCLWQCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5,14-15H,(H,12,13)/p-1.
What are the key properties of 3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate?
3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate has a molecular weight of 228.61 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate is sourced from PubChem (CID 163132185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).