2-[(3-nitrophenyl)methylidene]butanal

C11H11NO3 — CID 79331316

IUPAC2-[(3-nitrophenyl)methylidene]butanal
SMILESCCC(C=O)=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO3/c1-2-9(8-13)6-10-4-3-5-11(7-10)12(14)15/h3-8H,2H2,1H3
InChIKeyGDUHLWNBGDJUCH-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.59
Rot. Bonds4

About 2-[(3-nitrophenyl)methylidene]butanal

2-[(3-nitrophenyl)methylidene]butanal (PubChem CID 79331316) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylidene]butanal.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylidene]butanal
PubChem CID79331316
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-[(3-nitrophenyl)methylidene]butanal
SMILESCCC(C=O)=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO3/c1-2-9(8-13)6-10-4-3-5-11(7-10)12(14)15/h3-8H,2H2,1H3
InChIKeyGDUHLWNBGDJUCH-UHFFFAOYSA-N
XLogP2.59
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.59
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'}

Analyze 2-[(3-nitrophenyl)methylidene]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylidene]butanal?
The IUPAC name of 2-[(3-nitrophenyl)methylidene]butanal (CID 79331316) is 2-[(3-nitrophenyl)methylidene]butanal.
What is the SMILES notation for 2-[(3-nitrophenyl)methylidene]butanal?
The canonical SMILES for 2-[(3-nitrophenyl)methylidene]butanal is CCC(C=O)=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylidene]butanal?
The InChIKey is GDUHLWNBGDJUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-9(8-13)6-10-4-3-5-11(7-10)12(14)15/h3-8H,2H2,1H3.
What are the key properties of 2-[(3-nitrophenyl)methylidene]butanal?
2-[(3-nitrophenyl)methylidene]butanal has a molecular weight of 205.21 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylidene]butanal is sourced from PubChem (CID 79331316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).