(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid

C9H6ClNO4 — CID 97115039

IUPAC(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO4/c10-7-2-3-8(11(14)15)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1-
InChIKeyPXHIUBAKYZFXKE-RJRFIUFISA-N
MW227.60 g/mol
LogP2.35
Rot. Bonds3

About (Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid

(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid (PubChem CID 97115039) has the molecular formula C9H6ClNO4 and a molecular weight of 227.60 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
PubChem CID97115039
Molecular FormulaC9H6ClNO4
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Name(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO4/c10-7-2-3-8(11(14)15)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1-
InChIKeyPXHIUBAKYZFXKE-RJRFIUFISA-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

3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-4-(5-chloro-2-nitrophenyl)but-3-en-2-ol
CID 5363193
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
CID 169473983
3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 154391342
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid
CID 59584488
(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid
CID 71628737

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid (CID 97115039) is (Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid is O=C(O)/C=C\c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid?
The InChIKey is PXHIUBAKYZFXKE-RJRFIUFISA-N. The full InChI is InChI=1S/C9H6ClNO4/c10-7-2-3-8(11(14)15)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)/b4-1-.
What are the key properties of (Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid?
(Z)-3-(5-chloro-2-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 (Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 97115039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).