3-methoxy-4-nitro-2-nitrosobenzaldehyde

C8H6N2O5 — CID 166701066

IUPAC3-methoxy-4-nitro-2-nitrosobenzaldehyde
SMILESCOc1c([N+](=O)[O-])ccc(C=O)c1N=O
InChIInChI=1S/C8H6N2O5/c1-15-8-6(10(13)14)3-2-5(4-11)7(8)9-12/h2-4H,1H3
InChIKeyIUWMFBMUKAXPKD-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.81
Rot. Bonds4

About 3-methoxy-4-nitro-2-nitrosobenzaldehyde

3-methoxy-4-nitro-2-nitrosobenzaldehyde (PubChem CID 166701066) has the molecular formula C8H6N2O5 and a molecular weight of 210.15 g/mol. Its IUPAC name is 3-methoxy-4-nitro-2-nitrosobenzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-nitro-2-nitrosobenzaldehyde
PubChem CID166701066
Molecular FormulaC8H6N2O5
Molecular Weight210.15 g/mol
Exact Mass210.03
IUPAC Name3-methoxy-4-nitro-2-nitrosobenzaldehyde
SMILESCOc1c([N+](=O)[O-])ccc(C=O)c1N=O
InChIInChI=1S/C8H6N2O5/c1-15-8-6(10(13)14)3-2-5(4-11)7(8)9-12/h2-4H,1H3
InChIKeyIUWMFBMUKAXPKD-UHFFFAOYSA-N
XLogP1.81
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-chloro-3-methoxy-4-nitrobenzaldehyde
CID 86697803
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
5-tert-butyl-2-methoxy-3-nitrobenzaldehyde
CID 58493990
8-nitroisoquinoline-5-carbaldehyde
CID 165144248
4-tert-butyl-2-nitrobenzaldehyde
CID 77174841
2-chloro-3-methoxy-1-methyl-4-nitrobenzene
CID 119002827
1-methoxy-2-nitronaphthalene
CID 10899709
4-(2-methoxy-3-nitrophenyl)benzaldehyde
CID 57483828
2-methoxy-4-nitrobenzaldehyde
CID 2759599
1-chloro-2-fluoro-3-methoxy-4-nitrobenzene
CID 130615182
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde
CID 177352375

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-nitro-2-nitrosobenzaldehyde?
The IUPAC name of 3-methoxy-4-nitro-2-nitrosobenzaldehyde (CID 166701066) is 3-methoxy-4-nitro-2-nitrosobenzaldehyde.
What is the SMILES notation for 3-methoxy-4-nitro-2-nitrosobenzaldehyde?
The canonical SMILES for 3-methoxy-4-nitro-2-nitrosobenzaldehyde is COc1c([N+](=O)[O-])ccc(C=O)c1N=O.
What is the InChIKey of 3-methoxy-4-nitro-2-nitrosobenzaldehyde?
The InChIKey is IUWMFBMUKAXPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5/c1-15-8-6(10(13)14)3-2-5(4-11)7(8)9-12/h2-4H,1H3.
What are the key properties of 3-methoxy-4-nitro-2-nitrosobenzaldehyde?
3-methoxy-4-nitro-2-nitrosobenzaldehyde has a molecular weight of 210.15 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-nitro-2-nitrosobenzaldehyde is sourced from PubChem (CID 166701066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).