(E)-3-(4-nitrophenyl)prop-2-enal

C9H7NO3 — CID 5354135

IUPAC(E)-3-(4-nitrophenyl)prop-2-enal
SMILESO=C/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H/b2-1+
InChIKeyALGQVMMYDWQDEC-OWOJBTEDSA-N
MW177.16 g/mol
LogP1.81
Rot. Bonds3

About (E)-3-(4-nitrophenyl)prop-2-enal

(E)-3-(4-nitrophenyl)prop-2-enal (PubChem CID 5354135) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)prop-2-enal
PubChem CID5354135
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name(E)-3-(4-nitrophenyl)prop-2-enal
SMILESO=C/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H/b2-1+
InChIKeyALGQVMMYDWQDEC-OWOJBTEDSA-N
XLogP1.81
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)prop-2-enal?
The IUPAC name of (E)-3-(4-nitrophenyl)prop-2-enal (CID 5354135) is (E)-3-(4-nitrophenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(4-nitrophenyl)prop-2-enal?
The canonical SMILES for (E)-3-(4-nitrophenyl)prop-2-enal is O=C/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)prop-2-enal?
The InChIKey is ALGQVMMYDWQDEC-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H/b2-1+.
What are the key properties of (E)-3-(4-nitrophenyl)prop-2-enal?
(E)-3-(4-nitrophenyl)prop-2-enal has a molecular weight of 177.16 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)prop-2-enal is sourced from PubChem (CID 5354135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).