methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate

C11H7ClN2O4 — CID 722078

IUPACmethyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H7ClN2O4/c1-18-11(15)8(6-13)4-7-5-9(14(16)17)2-3-10(7)12/h2-5H,1H3/b8-4+
InChIKeyYWRHZLMIBIYRHS-XBXARRHUSA-N
MW266.64 g/mol
LogP2.33
Rot. Bonds3

About methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate

methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate (PubChem CID 722078) has the molecular formula C11H7ClN2O4 and a molecular weight of 266.64 g/mol. Its IUPAC name is methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
PubChem CID722078
Molecular FormulaC11H7ClN2O4
Molecular Weight266.64 g/mol
Exact Mass266.01
IUPAC Namemethyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H7ClN2O4/c1-18-11(15)8(6-13)4-7-5-9(14(16)17)2-3-10(7)12/h2-5H,1H3/b8-4+
InChIKeyYWRHZLMIBIYRHS-XBXARRHUSA-N
XLogP2.33
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.64
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 4778531
(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
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 17280348
ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
CID 126003504
(Z)-2-(benzenesulfonyl)-3-(2-chloro-5-nitrophenyl)prop-2-enenitrile
CID 175607984
methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
CID 19203835
methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
CID 54133752
2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134486

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate (CID 722078) is methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate?
The InChIKey is YWRHZLMIBIYRHS-XBXARRHUSA-N. The full InChI is InChI=1S/C11H7ClN2O4/c1-18-11(15)8(6-13)4-7-5-9(14(16)17)2-3-10(7)12/h2-5H,1H3/b8-4+.
What are the key properties of methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate?
methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate has a molecular weight of 266.64 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 722078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).