4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde

C14H10ClNO4 — CID 62121798

IUPAC4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H10ClNO4/c1-9-6-10(8-17)2-5-14(9)20-11-3-4-13(16(18)19)12(15)7-11/h2-8H,1H3
InChIKeyJMAMYPXBLYAWMC-UHFFFAOYSA-N
MW291.69 g/mol
LogP4.16
Rot. Bonds4

About 4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde

4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde (PubChem CID 62121798) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is 4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde
PubChem CID62121798
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1Oc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H10ClNO4/c1-9-6-10(8-17)2-5-14(9)20-11-3-4-13(16(18)19)12(15)7-11/h2-8H,1H3
InChIKeyJMAMYPXBLYAWMC-UHFFFAOYSA-N
XLogP4.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 54.16
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-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
CID 9281846
1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 62124387
4-(4-chloro-3-fluorophenoxy)-3-nitrobenzaldehyde
CID 82716350
4-(4-bromo-3-methylphenoxy)-3-nitrobenzaldehyde
CID 83140133
3-methyl-4-(2-methyl-3-nitrophenoxy)benzaldehyde
CID 62120574
3-methyl-4-naphthalen-2-yloxybenzaldehyde
CID 63535815
3-chloro-4-(4-chloro-3-methylphenoxy)benzaldehyde
CID 81145845
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393
4-(3,5-dimethoxyphenoxy)-3-methylbenzaldehyde
CID 62122305
3-chloro-4-(3-nitrophenoxy)benzaldehyde
CID 81151682
3-(5-chloro-2-nitrophenoxy)benzaldehyde
CID 63944247
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde?
The IUPAC name of 4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde (CID 62121798) is 4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde?
The canonical SMILES for 4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde is Cc1cc(C=O)ccc1Oc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde?
The InChIKey is JMAMYPXBLYAWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4/c1-9-6-10(8-17)2-5-14(9)20-11-3-4-13(16(18)19)12(15)7-11/h2-8H,1H3.
What are the key properties of 4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde?
4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde has a molecular weight of 291.69 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde is sourced from PubChem (CID 62121798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).