methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate

C11H11NO4 — CID 25171088

IUPACmethyl 2-[(2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(Cc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H11NO4/c1-8(11(13)16-2)7-9-5-3-4-6-10(9)12(14)15/h3-6H,1,7H2,2H3
InChIKeyIIOJNBJTFFMFAV-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate

methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate (PubChem CID 25171088) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-nitrophenyl)methyl]prop-2-enoate
PubChem CID25171088
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 2-[(2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(Cc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H11NO4/c1-8(11(13)16-2)7-9-5-3-4-6-10(9)12(14)15/h3-6H,1,7H2,2H3
InChIKeyIIOJNBJTFFMFAV-UHFFFAOYSA-N
XLogP1.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.87
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 2-[(2-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate (CID 25171088) is methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate is C=C(Cc1ccccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is IIOJNBJTFFMFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8(11(13)16-2)7-9-5-3-4-6-10(9)12(14)15/h3-6H,1,7H2,2H3.
What are the key properties of methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate?
methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 221.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 25171088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).