4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde

C11H10ClNO5 — CID 43311639

IUPAC4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
SMILESC=C(Cl)COc1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C11H10ClNO5/c1-7(12)6-18-11-4-9(13(15)16)8(5-14)3-10(11)17-2/h3-5H,1,6H2,2H3
InChIKeyVWACNHYMVBNBTJ-UHFFFAOYSA-N
MW271.66 g/mol
LogP2.55
Rot. Bonds6

About 4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde

4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde (PubChem CID 43311639) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is 4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
PubChem CID43311639
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
SMILESC=C(Cl)COc1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C11H10ClNO5/c1-7(12)6-18-11-4-9(13(15)16)8(5-14)3-10(11)17-2/h3-5H,1,6H2,2H3
InChIKeyVWACNHYMVBNBTJ-UHFFFAOYSA-N
XLogP2.55
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
CID 63905654
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
CID 114493974
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
CID 43538089
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683
4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252970

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde?
The IUPAC name of 4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde (CID 43311639) is 4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde?
The canonical SMILES for 4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde is C=C(Cl)COc1cc([N+](=O)[O-])c(C=O)cc1OC.
What is the InChIKey of 4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde?
The InChIKey is VWACNHYMVBNBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-7(12)6-18-11-4-9(13(15)16)8(5-14)3-10(11)17-2/h3-5H,1,6H2,2H3.
What are the key properties of 4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde?
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde has a molecular weight of 271.66 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde is sourced from PubChem (CID 43311639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).