2-methylidene-4-(4-nitrophenyl)butanal

C11H11NO3 — CID 173168276

IUPAC2-methylidene-4-(4-nitrophenyl)butanal
SMILESC=C(C=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3/c1-9(8-13)2-3-10-4-6-11(7-5-10)12(14)15/h4-8H,1-3H2
InChIKeyBRNMQFHXCDHBOA-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.28
Rot. Bonds5

About 2-methylidene-4-(4-nitrophenyl)butanal

2-methylidene-4-(4-nitrophenyl)butanal (PubChem CID 173168276) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-methylidene-4-(4-nitrophenyl)butanal.

Molecular Properties

Compound Name2-methylidene-4-(4-nitrophenyl)butanal
PubChem CID173168276
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-methylidene-4-(4-nitrophenyl)butanal
SMILESC=C(C=O)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3/c1-9(8-13)2-3-10-4-6-11(7-5-10)12(14)15/h4-8H,1-3H2
InChIKeyBRNMQFHXCDHBOA-UHFFFAOYSA-N
XLogP2.28
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.28
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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Related Compounds

3-(4-nitrophenyl)propanoate
CID 6923582
1-but-3-enyl-4-nitrobenzene
CID 18993436
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-(5-methyl-4-methylidenehexyl)-4-nitrobenzene
CID 177187626
N-[2-(4-nitrophenyl)ethyl]formamide
CID 64992334
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethane;1-nitro-4-propylbenzene
CID 123575523
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride
CID 175060569

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-(4-nitrophenyl)butanal?
The IUPAC name of 2-methylidene-4-(4-nitrophenyl)butanal (CID 173168276) is 2-methylidene-4-(4-nitrophenyl)butanal.
What is the SMILES notation for 2-methylidene-4-(4-nitrophenyl)butanal?
The canonical SMILES for 2-methylidene-4-(4-nitrophenyl)butanal is C=C(C=O)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylidene-4-(4-nitrophenyl)butanal?
The InChIKey is BRNMQFHXCDHBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-9(8-13)2-3-10-4-6-11(7-5-10)12(14)15/h4-8H,1-3H2.
What are the key properties of 2-methylidene-4-(4-nitrophenyl)butanal?
2-methylidene-4-(4-nitrophenyl)butanal has a molecular weight of 205.21 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(4-nitrophenyl)butanal is sourced from PubChem (CID 173168276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).