2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate

C13H11ClN2O5 — CID 4778531

IUPAC2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)C(C#N)=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H11ClN2O5/c1-20-4-5-21-13(17)10(8-15)6-9-7-11(16(18)19)2-3-12(9)14/h2-3,6-7H,4-5H2,1H3
InChIKeyORVVRJKFERISDE-UHFFFAOYSA-N
MW310.69 g/mol
LogP2.34
Rot. Bonds6

About 2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate

2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate (PubChem CID 4778531) has the molecular formula C13H11ClN2O5 and a molecular weight of 310.69 g/mol. Its IUPAC name is 2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
PubChem CID4778531
Molecular FormulaC13H11ClN2O5
Molecular Weight310.69 g/mol
Exact Mass310.04
IUPAC Name2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)C(C#N)=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H11ClN2O5/c1-20-4-5-21-13(17)10(8-15)6-9-7-11(16(18)19)2-3-12(9)14/h2-3,6-7H,4-5H2,1H3
InChIKeyORVVRJKFERISDE-UHFFFAOYSA-N
XLogP2.34
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 722078
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
CID 126003504
2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 5125138
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94841564
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6529388
2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 52643206
ethyl (E)-2-cyano-3-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
CID 7263616
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191
2-methoxyethyl (Z)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688487
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924
2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate
CID 6123156

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of 2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate (CID 4778531) is 2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for 2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate is COCCOC(=O)C(C#N)=Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate?
The InChIKey is ORVVRJKFERISDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5/c1-20-4-5-21-13(17)10(8-15)6-9-7-11(16(18)19)2-3-12(9)14/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate?
2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate has a molecular weight of 310.69 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 4778531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).