(4-formyl-2-methoxyphenyl) nitrate

C8H7NO5 — CID 22323696

IUPAC(4-formyl-2-methoxyphenyl) nitrate
SMILESCOc1cc(C=O)ccc1O[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-13-8-4-6(5-10)2-3-7(8)14-9(11)12/h2-5H,1H3
InChIKeyMWRBDZZMLQYJFY-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.08
Rot. Bonds4

About (4-formyl-2-methoxyphenyl) nitrate

(4-formyl-2-methoxyphenyl) nitrate (PubChem CID 22323696) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) nitrate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) nitrate
PubChem CID22323696
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name(4-formyl-2-methoxyphenyl) nitrate
SMILESCOc1cc(C=O)ccc1O[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-13-8-4-6(5-10)2-3-7(8)14-9(11)12/h2-5H,1H3
InChIKeyMWRBDZZMLQYJFY-UHFFFAOYSA-N
XLogP1.08
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
CID 123996888
4-methoxy-3-nitrobenzaldehyde
CID 700608
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
CID 87894032
4-(4-formyl-2-methoxyphenoxy)phosphanyloxy-3-methoxybenzaldehyde
CID 58610952
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
(4-formyl-2-methoxyphenyl) methanesulfonate
CID 3650004
3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
CID 2374279
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
CID 130345281
CID 130345281

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) nitrate?
The IUPAC name of (4-formyl-2-methoxyphenyl) nitrate (CID 22323696) is (4-formyl-2-methoxyphenyl) nitrate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) nitrate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) nitrate is COc1cc(C=O)ccc1O[N+](=O)[O-].
What is the InChIKey of (4-formyl-2-methoxyphenyl) nitrate?
The InChIKey is MWRBDZZMLQYJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c1-13-8-4-6(5-10)2-3-7(8)14-9(11)12/h2-5H,1H3.
What are the key properties of (4-formyl-2-methoxyphenyl) nitrate?
(4-formyl-2-methoxyphenyl) nitrate has a molecular weight of 197.15 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) nitrate is sourced from PubChem (CID 22323696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).