ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate

C11H10ClNO4 — CID 101211671

IUPACethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO4/c1-2-17-11(14)7-6-8-9(12)4-3-5-10(8)13(15)16/h3-7H,2H2,1H3/b7-6+
InChIKeyRVJOIAVNWMCXQD-VOTSOKGWSA-N
MW255.66 g/mol
LogP2.82
Rot. Bonds4

About ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate

ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate (PubChem CID 101211671) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
PubChem CID101211671
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Nameethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO4/c1-2-17-11(14)7-6-8-9(12)4-3-5-10(8)13(15)16/h3-7H,2H2,1H3/b7-6+
InChIKeyRVJOIAVNWMCXQD-VOTSOKGWSA-N
XLogP2.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 52.82
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

ethyl (E)-3-(2-fluoro-6-nitrophenyl)prop-2-enoate
CID 163353636
ethyl (E)-3-(2-methylselanyl-6-nitrophenyl)prop-2-enoate
CID 135051832
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
CID 53401627
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate
CID 134890281
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
CID 70587765
ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate
CID 10682105
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate (CID 101211671) is ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate is CCOC(=O)/C=C/c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate?
The InChIKey is RVJOIAVNWMCXQD-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-2-17-11(14)7-6-8-9(12)4-3-5-10(8)13(15)16/h3-7H,2H2,1H3/b7-6+.
What are the key properties of ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate?
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate has a molecular weight of 255.66 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 101211671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).