2-(4-nitrophenyl)ethyl prop-2-enoate

C11H11NO4 — CID 70496275

IUPAC2-(4-nitrophenyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO4/c1-2-11(13)16-8-7-9-3-5-10(6-4-9)12(14)15/h2-6H,1,7-8H2
InChIKeyMNALDSQSCMPWJI-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.87
Rot. Bonds5

About 2-(4-nitrophenyl)ethyl prop-2-enoate

2-(4-nitrophenyl)ethyl prop-2-enoate (PubChem CID 70496275) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl prop-2-enoate
PubChem CID70496275
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(4-nitrophenyl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO4/c1-2-11(13)16-8-7-9-3-5-10(6-4-9)12(14)15/h2-6H,1,7-8H2
InChIKeyMNALDSQSCMPWJI-UHFFFAOYSA-N
XLogP1.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
2-(4-nitrophenyl)ethoxycarbonyloxy formate
CID 152731694
3-(2,4-dinitrophenyl)propyl prop-2-enoate
CID 88710121
carbanide;2-(4-methanidylphenyl)ethyl prop-2-enoate;yttrium
CID 58731460
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
1-but-3-enyl-4-nitrobenzene
CID 18993436
2-[4-(diethylamino)phenyl]ethyl prop-2-enoate
CID 68773183

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl prop-2-enoate?
The IUPAC name of 2-(4-nitrophenyl)ethyl prop-2-enoate (CID 70496275) is 2-(4-nitrophenyl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl prop-2-enoate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl prop-2-enoate is C=CC(=O)OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl prop-2-enoate?
The InChIKey is MNALDSQSCMPWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-11(13)16-8-7-9-3-5-10(6-4-9)12(14)15/h2-6H,1,7-8H2.
What are the key properties of 2-(4-nitrophenyl)ethyl prop-2-enoate?
2-(4-nitrophenyl)ethyl prop-2-enoate has a molecular weight of 221.21 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl prop-2-enoate is sourced from PubChem (CID 70496275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).