3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal

C11H11NO3 — CID 169459631

IUPAC3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal
SMILESCc1cc(C)c([N+](=O)[O-])cc1C=CC=O
InChIInChI=1S/C11H11NO3/c1-8-6-9(2)11(12(14)15)7-10(8)4-3-5-13/h3-7H,1-2H3
InChIKeySAUBTLYJCWGORP-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.42
Rot. Bonds3

About 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal

3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal (PubChem CID 169459631) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal
PubChem CID169459631
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal
SMILESCc1cc(C)c([N+](=O)[O-])cc1C=CC=O
InChIInChI=1S/C11H11NO3/c1-8-6-9(2)11(12(14)15)7-10(8)4-3-5-13/h3-7H,1-2H3
InChIKeySAUBTLYJCWGORP-UHFFFAOYSA-N
XLogP2.42
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.42
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-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal
CID 169459616
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
4-hydroxy-2-methyl-5-nitrobenzaldehyde
CID 86664213
4-bromo-2-methyl-5-nitrobenzaldehyde
CID 22931299
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid
CID 169459884
2-formyl-4-methyl-5-nitrobenzoyl chloride
CID 171013344
3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal?
The IUPAC name of 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal (CID 169459631) is 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal.
What is the SMILES notation for 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal?
The canonical SMILES for 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal is Cc1cc(C)c([N+](=O)[O-])cc1C=CC=O.
What is the InChIKey of 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal?
The InChIKey is SAUBTLYJCWGORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8-6-9(2)11(12(14)15)7-10(8)4-3-5-13/h3-7H,1-2H3.
What are the key properties of 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal?
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal has a molecular weight of 205.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal is sourced from PubChem (CID 169459631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).