(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate

C9H5ClNO4- — CID 6921604

IUPAC(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
SMILESO=C([O-])/C=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/p-1/b4-1+
InChIKeyIHTLKLSRRSWIGD-DAFODLJHSA-M
MW226.60 g/mol
LogP1.01
Rot. Bonds3

About (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate

(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate (PubChem CID 6921604) has the molecular formula C9H5ClNO4- and a molecular weight of 226.60 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
PubChem CID6921604
Molecular FormulaC9H5ClNO4-
Molecular Weight226.60 g/mol
Exact Mass225.99
IUPAC Name(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
SMILESO=C([O-])/C=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/p-1/b4-1+
InChIKeyIHTLKLSRRSWIGD-DAFODLJHSA-M
XLogP1.01
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.60
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580
methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
CID 54133752
(E)-3-(2-chloro-5-nitrophenyl)-1-(furan-2-yl)prop-2-en-1-one
CID 6187791
(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
CID 56652756
3-[2-chloro-5-(dihydroxyamino)phenyl]prop-2-enoate
CID 163132185
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
(E)-1-(3-bromophenyl)-3-(2-chloro-5-nitrophenyl)prop-2-en-1-one
CID 19551069
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
4-[3-(2-chloro-5-nitrophenyl)prop-2-enoyl]-3-hydroxybenzoic acid
CID 154757882
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7174466
(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563476

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate?
The IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate (CID 6921604) is (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate is O=C([O-])/C=C/c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate?
The InChIKey is IHTLKLSRRSWIGD-DAFODLJHSA-M. The full InChI is InChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/p-1/b4-1+.
What are the key properties of (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate?
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate has a molecular weight of 226.60 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6921604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).