methyl (E)-3-(4-nitrophenyl)prop-2-enoate

C10H9NO4 — CID 5354137

IUPACmethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-7H,1H3/b7-4+
InChIKeyNVXKMHUNXMXXDM-QPJJXVBHSA-N
MW207.19 g/mol
LogP1.78
Rot. Bonds3

About methyl (E)-3-(4-nitrophenyl)prop-2-enoate

methyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 5354137) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is methyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID5354137
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Namemethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-7H,1H3/b7-4+
InChIKeyNVXKMHUNXMXXDM-QPJJXVBHSA-N
XLogP1.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.78
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-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 5354137) is methyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-nitrophenyl)prop-2-enoate is COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is NVXKMHUNXMXXDM-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-7H,1H3/b7-4+.
What are the key properties of methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
methyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 207.19 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 5354137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).