4-(2-methyl-6-nitrophenyl)but-3-enal

C11H11NO3 — CID 170482299

IUPAC4-(2-methyl-6-nitrophenyl)but-3-enal
SMILESCc1cccc([N+](=O)[O-])c1C=CCC=O
InChIInChI=1S/C11H11NO3/c1-9-5-4-7-11(12(14)15)10(9)6-2-3-8-13/h2,4-8H,3H2,1H3
InChIKeyMQUAVTRWFAZKIH-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.51
Rot. Bonds4

About 4-(2-methyl-6-nitrophenyl)but-3-enal

4-(2-methyl-6-nitrophenyl)but-3-enal (PubChem CID 170482299) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-(2-methyl-6-nitrophenyl)but-3-enal.

Molecular Properties

Compound Name4-(2-methyl-6-nitrophenyl)but-3-enal
PubChem CID170482299
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name4-(2-methyl-6-nitrophenyl)but-3-enal
SMILESCc1cccc([N+](=O)[O-])c1C=CCC=O
InChIInChI=1S/C11H11NO3/c1-9-5-4-7-11(12(14)15)10(9)6-2-3-8-13/h2,4-8H,3H2,1H3
InChIKeyMQUAVTRWFAZKIH-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-(2-methoxy-6-nitrophenyl)but-3-enal
CID 170482533
N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide
CID 169465901
4-(2-amino-6-methylphenyl)but-3-enal
CID 170481576
N-[2-(2-methyl-6-nitrophenyl)ethenylidene]hydroxylamine
CID 176527782
(Z)-4-(2-methylphenyl)but-3-enal
CID 117268062
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene
CID 23502673
2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene
CID 170499814
1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole
CID 174818117
4-(3-hydroxy-4-nitrophenyl)but-3-enal
CID 170482322
2-nitro-4-(4-oxobut-1-enyl)benzaldehyde
CID 170482531

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-6-nitrophenyl)but-3-enal?
The IUPAC name of 4-(2-methyl-6-nitrophenyl)but-3-enal (CID 170482299) is 4-(2-methyl-6-nitrophenyl)but-3-enal.
What is the SMILES notation for 4-(2-methyl-6-nitrophenyl)but-3-enal?
The canonical SMILES for 4-(2-methyl-6-nitrophenyl)but-3-enal is Cc1cccc([N+](=O)[O-])c1C=CCC=O.
What is the InChIKey of 4-(2-methyl-6-nitrophenyl)but-3-enal?
The InChIKey is MQUAVTRWFAZKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-9-5-4-7-11(12(14)15)10(9)6-2-3-8-13/h2,4-8H,3H2,1H3.
What are the key properties of 4-(2-methyl-6-nitrophenyl)but-3-enal?
4-(2-methyl-6-nitrophenyl)but-3-enal has a molecular weight of 205.21 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-6-nitrophenyl)but-3-enal is sourced from PubChem (CID 170482299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).