3-nitro-4-propoxybenzaldehyde

C10H11NO4 — CID 28690176

IUPAC3-nitro-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-2-5-15-10-4-3-8(7-12)6-9(10)11(13)14/h3-4,6-7H,2,5H2,1H3
InChIKeyOICSCUSMQHWTKO-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.20
Rot. Bonds5

About 3-nitro-4-propoxybenzaldehyde

3-nitro-4-propoxybenzaldehyde (PubChem CID 28690176) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-nitro-4-propoxybenzaldehyde.

Molecular Properties

Compound Name3-nitro-4-propoxybenzaldehyde
PubChem CID28690176
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-nitro-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-2-5-15-10-4-3-8(7-12)6-9(10)11(13)14/h3-4,6-7H,2,5H2,1H3
InChIKeyOICSCUSMQHWTKO-UHFFFAOYSA-N
XLogP2.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.20
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

4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
CID 65092862
3-nitro-4-pent-3-ynoxybenzaldehyde
CID 104744033
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
CID 23117913

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-propoxybenzaldehyde?
The IUPAC name of 3-nitro-4-propoxybenzaldehyde (CID 28690176) is 3-nitro-4-propoxybenzaldehyde.
What is the SMILES notation for 3-nitro-4-propoxybenzaldehyde?
The canonical SMILES for 3-nitro-4-propoxybenzaldehyde is CCCOc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-propoxybenzaldehyde?
The InChIKey is OICSCUSMQHWTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-2-5-15-10-4-3-8(7-12)6-9(10)11(13)14/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 3-nitro-4-propoxybenzaldehyde?
3-nitro-4-propoxybenzaldehyde has a molecular weight of 209.20 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-propoxybenzaldehyde is sourced from PubChem (CID 28690176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).