methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate

C10H7Cl2NO4 — CID 54411754

IUPACmethyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7Cl2NO4/c1-17-10(14)3-2-6-4-7(11)8(12)5-9(6)13(15)16/h2-5H,1H3
InChIKeyVUPYNMFJLWNCJH-UHFFFAOYSA-N
MW276.08 g/mol
LogP3.09
Rot. Bonds3

About methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate

methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate (PubChem CID 54411754) has the molecular formula C10H7Cl2NO4 and a molecular weight of 276.08 g/mol. Its IUPAC name is methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
PubChem CID54411754
Molecular FormulaC10H7Cl2NO4
Molecular Weight276.08 g/mol
Exact Mass274.98
IUPAC Namemethyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7Cl2NO4/c1-17-10(14)3-2-6-4-7(11)8(12)5-9(6)13(15)16/h2-5H,1H3
InChIKeyVUPYNMFJLWNCJH-UHFFFAOYSA-N
XLogP3.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 53.09
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

methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate
CID 58683750
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate
CID 26435268
methyl (E)-3-[5-(4-aminophenoxy)-2-nitrophenyl]prop-2-enoate
CID 66882226
methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate
CID 169479660
methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
CID 18433472
methyl (E)-3-[4-(2,4-dichlorophenoxy)-3-nitrophenyl]prop-2-enoate
CID 19594562
3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine
CID 169464149

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate (CID 54411754) is methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate is COC(=O)C=Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate?
The InChIKey is VUPYNMFJLWNCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO4/c1-17-10(14)3-2-6-4-7(11)8(12)5-9(6)13(15)16/h2-5H,1H3.
What are the key properties of methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate?
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate has a molecular weight of 276.08 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 54411754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).