2-methyl-4-nitrobenzene-1,3-diol;hydrochloride

C7H8ClNO4 — CID 174916227

IUPAC2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
SMILESCc1c(O)ccc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C7H7NO4.ClH/c1-4-6(9)3-2-5(7(4)10)8(11)12;/h2-3,9-10H,1H3;1H
InChIKeyPNKHMWGOLRTPKX-UHFFFAOYSA-N
MW205.60 g/mol
LogP1.74
Rot. Bonds1

About 2-methyl-4-nitrobenzene-1,3-diol;hydrochloride

2-methyl-4-nitrobenzene-1,3-diol;hydrochloride (PubChem CID 174916227) has the molecular formula C7H8ClNO4 and a molecular weight of 205.60 g/mol. Its IUPAC name is 2-methyl-4-nitrobenzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
PubChem CID174916227
Molecular FormulaC7H8ClNO4
Molecular Weight205.60 g/mol
Exact Mass205.01
IUPAC Name2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
SMILESCc1c(O)ccc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C7H7NO4.ClH/c1-4-6(9)3-2-5(7(4)10)8(11)12;/h2-3,9-10H,1H3;1H
InChIKeyPNKHMWGOLRTPKX-UHFFFAOYSA-N
XLogP1.74
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.60
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-6-nitrobenzene-1,2-diol
CID 45121162
2-amino-3-methyl-4-nitrophenol
CID 86240740
2-bromo-4-nitrobenzene-1,3-diol
CID 86810433
2,4-dinitrobenzene-1,3-diol;iron(2+)
CID 88924073
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618
6-bromo-2-methyl-3-nitrophenol
CID 130927076
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315
2-bromo-3-methyl-6-nitrophenol;ethane
CID 143941007
6-methoxy-2-methyl-3-nitrophenol
CID 10058181
2-butyl-3,6-dinitrophenol
CID 101292289
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
6-methyl-2,3-dinitrophenol
CID 14768193

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitrobenzene-1,3-diol;hydrochloride?
The IUPAC name of 2-methyl-4-nitrobenzene-1,3-diol;hydrochloride (CID 174916227) is 2-methyl-4-nitrobenzene-1,3-diol;hydrochloride.
What is the SMILES notation for 2-methyl-4-nitrobenzene-1,3-diol;hydrochloride?
The canonical SMILES for 2-methyl-4-nitrobenzene-1,3-diol;hydrochloride is Cc1c(O)ccc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of 2-methyl-4-nitrobenzene-1,3-diol;hydrochloride?
The InChIKey is PNKHMWGOLRTPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.ClH/c1-4-6(9)3-2-5(7(4)10)8(11)12;/h2-3,9-10H,1H3;1H.
What are the key properties of 2-methyl-4-nitrobenzene-1,3-diol;hydrochloride?
2-methyl-4-nitrobenzene-1,3-diol;hydrochloride has a molecular weight of 205.60 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitrobenzene-1,3-diol;hydrochloride is sourced from PubChem (CID 174916227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).