4-methoxy-3-nitrobenzaldehyde

C8H7NO4 — CID 700608

IUPAC4-methoxy-3-nitrobenzaldehyde
SMILESCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5H,1H3
InChIKeyYTCRQCGRYCKYNO-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.42
Rot. Bonds3

About 4-methoxy-3-nitrobenzaldehyde

4-methoxy-3-nitrobenzaldehyde (PubChem CID 700608) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 4-methoxy-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-nitrobenzaldehyde
PubChem CID700608
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name4-methoxy-3-nitrobenzaldehyde
SMILESCOc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5H,1H3
InChIKeyYTCRQCGRYCKYNO-UHFFFAOYSA-N
XLogP1.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.42
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-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
3-nitro-4-propoxybenzaldehyde
CID 28690176
(4-formyl-2-methoxyphenyl) nitrate
CID 22323696
4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
CID 170800367
4-(2,6-dimethylphenoxy)-3-nitrobenzaldehyde
CID 28951798
3-(4-chloro-3-nitrophenyl)-4-methoxybenzaldehyde
CID 82039651
(E)-2-(4-methoxy-3-nitrophenyl)-N-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]sulfonylethenesulfonamide
CID 57480489
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
CID 87894032
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitrobenzaldehyde?
The IUPAC name of 4-methoxy-3-nitrobenzaldehyde (CID 700608) is 4-methoxy-3-nitrobenzaldehyde.
What is the SMILES notation for 4-methoxy-3-nitrobenzaldehyde?
The canonical SMILES for 4-methoxy-3-nitrobenzaldehyde is COc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitrobenzaldehyde?
The InChIKey is YTCRQCGRYCKYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5H,1H3.
What are the key properties of 4-methoxy-3-nitrobenzaldehyde?
4-methoxy-3-nitrobenzaldehyde has a molecular weight of 181.15 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitrobenzaldehyde is sourced from PubChem (CID 700608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).