methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol

C18H24N2O8 — CID 160701549

IUPACmethane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
SMILESC.C.COc1ccc([N+](=O)[O-])c(C=O)c1.COc1ccc([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C8H9NO4.C8H7NO4.2CH4/c2*1-13-7-2-3-8(9(11)12)6(4-7)5-10;;/h2-4,10H,5H2,1H3;2-5H,1H3;2*1H4
InChIKeyRQRHPNKSLCXXQX-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.78
Rot. Bonds6

About methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol

methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol (PubChem CID 160701549) has the molecular formula C18H24N2O8 and a molecular weight of 396.40 g/mol. Its IUPAC name is methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol.

Molecular Properties

Compound Namemethane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
PubChem CID160701549
Molecular FormulaC18H24N2O8
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Namemethane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
SMILESC.C.COc1ccc([N+](=O)[O-])c(C=O)c1.COc1ccc([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C8H9NO4.C8H7NO4.2CH4/c2*1-13-7-2-3-8(9(11)12)6(4-7)5-10;;/h2-4,10H,5H2,1H3;2-5H,1H3;2*1H4
InChIKeyRQRHPNKSLCXXQX-UHFFFAOYSA-N
XLogP3.78
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(E)-3-(5-methoxy-2-nitrophenyl)prop-2-en-1-ol
CID 101211674
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine
CID 20976161
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
CID 89442409
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
[2-nitro-5-(4-nitrophenoxy)phenyl]methanol
CID 106546897
5-(2-chloroethoxy)-2-nitrobenzaldehyde
CID 14177143
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol
CID 135019688
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465

Frequently Asked Questions

What is the IUPAC name of methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol?
The IUPAC name of methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol (CID 160701549) is methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol.
What is the SMILES notation for methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol?
The canonical SMILES for methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol is C.C.COc1ccc([N+](=O)[O-])c(C=O)c1.COc1ccc([N+](=O)[O-])c(CO)c1.
What is the InChIKey of methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol?
The InChIKey is RQRHPNKSLCXXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4.C8H7NO4.2CH4/c2*1-13-7-2-3-8(9(11)12)6(4-7)5-10;;/h2-4,10H,5H2,1H3;2-5H,1H3;2*1H4.
What are the key properties of methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol?
methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol has a molecular weight of 396.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol is sourced from PubChem (CID 160701549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).