methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate

C11H11NO4 — CID 15330581

IUPACmethyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-8-4-3-5-10(12(14)15)9(8)6-7-11(13)16-2/h3-7H,1-2H3/b7-6+
InChIKeyVPNOPUQVPSMSFY-VOTSOKGWSA-N
MW221.21 g/mol
LogP2.09
Rot. Bonds3

About methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate

methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate (PubChem CID 15330581) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate
PubChem CID15330581
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-8-4-3-5-10(12(14)15)9(8)6-7-11(13)16-2/h3-7H,1-2H3/b7-6+
InChIKeyVPNOPUQVPSMSFY-VOTSOKGWSA-N
XLogP2.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate (CID 15330581) is methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate is COC(=O)/C=C/c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate?
The InChIKey is VPNOPUQVPSMSFY-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8-4-3-5-10(12(14)15)9(8)6-7-11(13)16-2/h3-7H,1-2H3/b7-6+.
What are the key properties of methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate?
methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate has a molecular weight of 221.21 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-methyl-6-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 15330581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).