3-(2-nitrophenyl)propyl prop-2-enoate

C12H13NO4 — CID 70496530

IUPAC3-(2-nitrophenyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-2-12(14)17-9-5-7-10-6-3-4-8-11(10)13(15)16/h2-4,6,8H,1,5,7,9H2
InChIKeyFLZOOKQCFLYTDC-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.26
Rot. Bonds6

About 3-(2-nitrophenyl)propyl prop-2-enoate

3-(2-nitrophenyl)propyl prop-2-enoate (PubChem CID 70496530) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(2-nitrophenyl)propyl prop-2-enoate.

Molecular Properties

Compound Name3-(2-nitrophenyl)propyl prop-2-enoate
PubChem CID70496530
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(2-nitrophenyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-2-12(14)17-9-5-7-10-6-3-4-8-11(10)13(15)16/h2-4,6,8H,1,5,7,9H2
InChIKeyFLZOOKQCFLYTDC-UHFFFAOYSA-N
XLogP2.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-(2,4-dinitrophenyl)propyl prop-2-enoate
CID 88710121
2-(2,3-dinitrophenyl)ethyl prop-2-enoate
CID 88709504
2-(2-nitrophenoxy)ethyl prop-2-enoate
CID 102248252
3-[2-(aminomethyl)phenyl]propyl prop-2-enoate
CID 174579618
3-(2,3,5-trinitrophenyl)propyl prop-2-enoate
CID 88708333
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
2-[3-(2-hydroxyethyl)-2-nitrophenyl]ethyl prop-2-enoate
CID 164897892
3-(2-nitrophenyl)propan-1-amine
CID 15715793
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
2-(2-nitrophenyl)ethyl hydrogen sulfate
CID 87721452
butyl prop-2-enoate;1,2-xylene
CID 70409011

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)propyl prop-2-enoate?
The IUPAC name of 3-(2-nitrophenyl)propyl prop-2-enoate (CID 70496530) is 3-(2-nitrophenyl)propyl prop-2-enoate.
What is the SMILES notation for 3-(2-nitrophenyl)propyl prop-2-enoate?
The canonical SMILES for 3-(2-nitrophenyl)propyl prop-2-enoate is C=CC(=O)OCCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenyl)propyl prop-2-enoate?
The InChIKey is FLZOOKQCFLYTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-12(14)17-9-5-7-10-6-3-4-8-11(10)13(15)16/h2-4,6,8H,1,5,7,9H2.
What are the key properties of 3-(2-nitrophenyl)propyl prop-2-enoate?
3-(2-nitrophenyl)propyl prop-2-enoate has a molecular weight of 235.24 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)propyl prop-2-enoate is sourced from PubChem (CID 70496530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).