3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde

C14H10ClNO4 — CID 82039651

IUPAC3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO4/c1-20-14-5-2-9(8-17)6-11(14)10-3-4-12(15)13(7-10)16(18)19/h2-8H,1H3
InChIKeyKMZYPIZBLDTWPU-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.74
Rot. Bonds4

About 3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde

3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde (PubChem CID 82039651) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde
PubChem CID82039651
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO4/c1-20-14-5-2-9(8-17)6-11(14)10-3-4-12(15)13(7-10)16(18)19/h2-8H,1H3
InChIKeyKMZYPIZBLDTWPU-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
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-methoxy-3-nitrobenzaldehyde
CID 700608
3-(4-chloro-3-nitrophenyl)benzaldehyde
CID 82039643
4-methoxy-3-(4-methylphenyl)benzaldehyde
CID 82038833
3-(4-fluorophenyl)-4-methoxybenzaldehyde
CID 22391234
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde
CID 81447221
3-(1H-indol-5-yl)-4-methoxybenzaldehyde
CID 22391514
1-(4-chloro-3-nitrophenyl)-N-(3,4-dimethoxyphenyl)methanimine
CID 758987
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110505397
4-chloro-3-(4-methoxyphenyl)benzaldehyde
CID 22391389
3-(4-acetylphenyl)-4-methoxybenzaldehyde
CID 12987456
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde (CID 82039651) is 3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde is COc1ccc(C=O)cc1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde?
The InChIKey is KMZYPIZBLDTWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4/c1-20-14-5-2-9(8-17)6-11(14)10-3-4-12(15)13(7-10)16(18)19/h2-8H,1H3.
What are the key properties of 3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde?
3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde has a molecular weight of 291.69 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde is sourced from PubChem (CID 82039651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).