3-[2-(4-nitrophenyl)ethoxy]benzaldehyde

C15H13NO4 — CID 43520034

IUPAC3-[2-(4-nitrophenyl)ethoxy]benzaldehyde
SMILESO=Cc1cccc(OCCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13NO4/c17-11-13-2-1-3-15(10-13)20-9-8-12-4-6-14(7-5-12)16(18)19/h1-7,10-11H,8-9H2
InChIKeyIKSRBFVKDYXANB-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.03
Rot. Bonds6

About 3-[2-(4-nitrophenyl)ethoxy]benzaldehyde

3-[2-(4-nitrophenyl)ethoxy]benzaldehyde (PubChem CID 43520034) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)ethoxy]benzaldehyde
PubChem CID43520034
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name3-[2-(4-nitrophenyl)ethoxy]benzaldehyde
SMILESO=Cc1cccc(OCCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13NO4/c17-11-13-2-1-3-15(10-13)20-9-8-12-4-6-14(7-5-12)16(18)19/h1-7,10-11H,8-9H2
InChIKeyIKSRBFVKDYXANB-UHFFFAOYSA-N
XLogP3.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.03
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-[2-(3-formylphenoxy)ethyl]phenyl]methanesulfonic acid;3-hydroxybenzaldehyde
CID 172780385
(E)-N-ethoxy-1-[4-[2-(3-nitrophenoxy)ethyl]phenyl]methanimine;hydrochloride
CID 87902986
1-chloro-2-fluoro-4-[2-(4-nitrophenyl)ethoxy]benzene
CID 82727336
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
3-(4-nitrophenyl)benzaldehyde
CID 46193459
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(2-thiophen-2-ylethoxy)benzaldehyde
CID 63775498
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 126394548
CID 175409039
CID 175409039

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)ethoxy]benzaldehyde?
The IUPAC name of 3-[2-(4-nitrophenyl)ethoxy]benzaldehyde (CID 43520034) is 3-[2-(4-nitrophenyl)ethoxy]benzaldehyde.
What is the SMILES notation for 3-[2-(4-nitrophenyl)ethoxy]benzaldehyde?
The canonical SMILES for 3-[2-(4-nitrophenyl)ethoxy]benzaldehyde is O=Cc1cccc(OCCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[2-(4-nitrophenyl)ethoxy]benzaldehyde?
The InChIKey is IKSRBFVKDYXANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-11-13-2-1-3-15(10-13)20-9-8-12-4-6-14(7-5-12)16(18)19/h1-7,10-11H,8-9H2.
What are the key properties of 3-[2-(4-nitrophenyl)ethoxy]benzaldehyde?
3-[2-(4-nitrophenyl)ethoxy]benzaldehyde has a molecular weight of 271.27 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)ethoxy]benzaldehyde is sourced from PubChem (CID 43520034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).