3-(2-chloro-6-nitrophenyl)prop-2-enoic acid

C9H6ClNO4 — CID 53401627

IUPAC3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO4/c10-7-2-1-3-8(11(14)15)6(7)4-5-9(12)13/h1-5H,(H,12,13)
InChIKeyMCOQIYNNEZXDHF-UHFFFAOYSA-N
MW227.60 g/mol
LogP2.35
Rot. Bonds3

About 3-(2-chloro-6-nitrophenyl)prop-2-enoic acid

3-(2-chloro-6-nitrophenyl)prop-2-enoic acid (PubChem CID 53401627) has the molecular formula C9H6ClNO4 and a molecular weight of 227.60 g/mol. Its IUPAC name is 3-(2-chloro-6-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
PubChem CID53401627
Molecular FormulaC9H6ClNO4
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Name3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO4/c10-7-2-1-3-8(11(14)15)6(7)4-5-9(12)13/h1-5H,(H,12,13)
InChIKeyMCOQIYNNEZXDHF-UHFFFAOYSA-N
XLogP2.35
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.60
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid
CID 170873125
(E)-3-(3-chloro-2-nitrophenyl)prop-2-enoic acid
CID 22023214
2-chloro-6-nitrobenzoic acid
CID 170923318
(Z)-3-(2,6-dichlorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 92909271
2-(2-carboxyethenyl)-3-chlorobenzoic acid
CID 169460610
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
CID 131611062
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-chloro-6-nitrophenyl)prop-2-enoic acid (CID 53401627) is 3-(2-chloro-6-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-chloro-6-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-chloro-6-nitrophenyl)prop-2-enoic acid is O=C(O)C=Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-chloro-6-nitrophenyl)prop-2-enoic acid?
The InChIKey is MCOQIYNNEZXDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4/c10-7-2-1-3-8(11(14)15)6(7)4-5-9(12)13/h1-5H,(H,12,13).
What are the key properties of 3-(2-chloro-6-nitrophenyl)prop-2-enoic acid?
3-(2-chloro-6-nitrophenyl)prop-2-enoic acid has a molecular weight of 227.60 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 53401627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).