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

C10H9NO3 — CID 5370537

IUPAC(E)-2-methyl-3-(4-nitrophenyl)prop-2-enal
SMILESC/C(C=O)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO3/c1-8(7-12)6-9-2-4-10(5-3-9)11(13)14/h2-7H,1H3/b8-6+
InChIKeyUTNWCRRIRXIRHG-SOFGYWHQSA-N
MW191.19 g/mol
LogP2.20
Rot. Bonds3

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

(E)-2-methyl-3-(4-nitrophenyl)prop-2-enal (PubChem CID 5370537) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is (E)-2-methyl-3-(4-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-3-(4-nitrophenyl)prop-2-enal
PubChem CID5370537
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name(E)-2-methyl-3-(4-nitrophenyl)prop-2-enal
SMILESC/C(C=O)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO3/c1-8(7-12)6-9-2-4-10(5-3-9)11(13)14/h2-7H,1H3/b8-6+
InChIKeyUTNWCRRIRXIRHG-SOFGYWHQSA-N
XLogP2.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.20
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)-2-methyl-3-(4-nitrophenyl)prop-2-enal?
The IUPAC name of (E)-2-methyl-3-(4-nitrophenyl)prop-2-enal (CID 5370537) is (E)-2-methyl-3-(4-nitrophenyl)prop-2-enal.
What is the SMILES notation for (E)-2-methyl-3-(4-nitrophenyl)prop-2-enal?
The canonical SMILES for (E)-2-methyl-3-(4-nitrophenyl)prop-2-enal is C/C(C=O)=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-methyl-3-(4-nitrophenyl)prop-2-enal?
The InChIKey is UTNWCRRIRXIRHG-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H9NO3/c1-8(7-12)6-9-2-4-10(5-3-9)11(13)14/h2-7H,1H3/b8-6+.
What are the key properties of (E)-2-methyl-3-(4-nitrophenyl)prop-2-enal?
(E)-2-methyl-3-(4-nitrophenyl)prop-2-enal has a molecular weight of 191.19 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(4-nitrophenyl)prop-2-enal is sourced from PubChem (CID 5370537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).