3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane

C15H14N2O10 — CID 162216424

IUPAC3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane
SMILESC.O=Cc1cc(O)c(O)c([N+](=O)[O-])c1.O=Cc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/2C7H5NO5.CH4/c9-3-4-1-6(10)7(11)2-5(4)8(12)13;9-3-4-1-5(8(12)13)7(11)6(10)2-4;/h2*1-3,10-11H;1H4
InChIKeyZTNITZLEMZSBDS-UHFFFAOYSA-N
MW382.28 g/mol
LogP2.27
Rot. Bonds4

About 3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane

3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane (PubChem CID 162216424) has the molecular formula C15H14N2O10 and a molecular weight of 382.28 g/mol. Its IUPAC name is 3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane.

Molecular Properties

Compound Name3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane
PubChem CID162216424
Molecular FormulaC15H14N2O10
Molecular Weight382.28 g/mol
Exact Mass382.06
IUPAC Name3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane
SMILESC.O=Cc1cc(O)c(O)c([N+](=O)[O-])c1.O=Cc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/2C7H5NO5.CH4/c9-3-4-1-6(10)7(11)2-5(4)8(12)13;9-3-4-1-5(8(12)13)7(11)6(10)2-4;/h2*1-3,10-11H;1H4
InChIKeyZTNITZLEMZSBDS-UHFFFAOYSA-N
XLogP2.27
TPSA201.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde
CID 160975205
4-hydroxy-2,5-dinitrobenzaldehyde
CID 118176049
3-bromo-4-hydroxy-5-nitrobenzaldehyde
CID 1494378
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
CID 18677371
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
4,5-dihydroxybenzene-1,3-dicarbaldehyde
CID 19069872
4-hydroxy-3-nitrobenzaldehyde
CID 18169
3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde
CID 158318447
3,4,5-trihydroxybenzaldehyde
CID 157253405
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane?
The IUPAC name of 3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane (CID 162216424) is 3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane.
What is the SMILES notation for 3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane?
The canonical SMILES for 3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane is C.O=Cc1cc(O)c(O)c([N+](=O)[O-])c1.O=Cc1cc(O)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane?
The InChIKey is ZTNITZLEMZSBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5NO5.CH4/c9-3-4-1-6(10)7(11)2-5(4)8(12)13;9-3-4-1-5(8(12)13)7(11)6(10)2-4;/h2*1-3,10-11H;1H4.
What are the key properties of 3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane?
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane has a molecular weight of 382.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane is sourced from PubChem (CID 162216424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).