5-(2-methylpropoxy)-2-nitrobenzaldehyde

C11H13NO4 — CID 21469084

IUPAC5-(2-methylpropoxy)-2-nitrobenzaldehyde
SMILESCC(C)COc1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C11H13NO4/c1-8(2)7-16-10-3-4-11(12(14)15)9(5-10)6-13/h3-6,8H,7H2,1-2H3
InChIKeyVSZIICHOEJQLTO-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.44
Rot. Bonds5

About 5-(2-methylpropoxy)-2-nitrobenzaldehyde

5-(2-methylpropoxy)-2-nitrobenzaldehyde (PubChem CID 21469084) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 5-(2-methylpropoxy)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(2-methylpropoxy)-2-nitrobenzaldehyde
PubChem CID21469084
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name5-(2-methylpropoxy)-2-nitrobenzaldehyde
SMILESCC(C)COc1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C11H13NO4/c1-8(2)7-16-10-3-4-11(12(14)15)9(5-10)6-13/h3-6,8H,7H2,1-2H3
InChIKeyVSZIICHOEJQLTO-UHFFFAOYSA-N
XLogP2.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-chloroethoxy)-2-nitrobenzaldehyde
CID 14177143
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
2-chloro-4-(2-methylpropoxy)benzaldehyde
CID 52982918
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde
CID 100582632
methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
CID 160701549
2-(2-methylpropoxy)-4-propoxybenzaldehyde
CID 43388343
1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476090
1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene
CID 125116639
N-benzhydryl-2-(3-formyl-4-nitrophenoxy)propanamide
CID 57253721
1-(3-fluoro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476072
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropoxy)-2-nitrobenzaldehyde?
The IUPAC name of 5-(2-methylpropoxy)-2-nitrobenzaldehyde (CID 21469084) is 5-(2-methylpropoxy)-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(2-methylpropoxy)-2-nitrobenzaldehyde?
The canonical SMILES for 5-(2-methylpropoxy)-2-nitrobenzaldehyde is CC(C)COc1ccc([N+](=O)[O-])c(C=O)c1.
What is the InChIKey of 5-(2-methylpropoxy)-2-nitrobenzaldehyde?
The InChIKey is VSZIICHOEJQLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8(2)7-16-10-3-4-11(12(14)15)9(5-10)6-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-(2-methylpropoxy)-2-nitrobenzaldehyde?
5-(2-methylpropoxy)-2-nitrobenzaldehyde has a molecular weight of 223.23 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropoxy)-2-nitrobenzaldehyde is sourced from PubChem (CID 21469084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).