methanol;nitromethylbenzene

C8H11NO3 — CID 175133147

IUPACmethanol;nitromethylbenzene
SMILESCO.O=[N+]([O-])Cc1ccccc1
InChIInChI=1S/C7H7NO2.CH4O/c9-8(10)6-7-4-2-1-3-5-7;1-2/h1-5H,6H2;2H,1H3
InChIKeyVXNUEVQHALGJKT-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.07
Rot. Bonds2

About methanol;nitromethylbenzene

methanol;nitromethylbenzene (PubChem CID 175133147) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is methanol;nitromethylbenzene.

Molecular Properties

Compound Namemethanol;nitromethylbenzene
PubChem CID175133147
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namemethanol;nitromethylbenzene
SMILESCO.O=[N+]([O-])Cc1ccccc1
InChIInChI=1S/C7H7NO2.CH4O/c9-8(10)6-7-4-2-1-3-5-7;1-2/h1-5H,6H2;2H,1H3
InChIKeyVXNUEVQHALGJKT-UHFFFAOYSA-N
XLogP1.07
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,1-dinitroethane;nitromethylbenzene
CID 88650316
1-ethyl-3-(nitromethyl)benzene
CID 86278074
1-(2-methylpropyl)-4-(nitromethyl)benzene
CID 139904795
N-benzyl-1-phenylethanimine oxide
CID 85132438
[3-(nitromethyl)phenyl]methanamine
CID 23338232
[2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate
CID 158109054
benzyl nitrate;toluene
CID 175247849
N-[4-(nitromethyl)phenyl]methanimine
CID 143609445
benzyl-hydroxy-nitrosilane
CID 173324687
calcium bis(4-(nitromethyl)benzenesulfonate)
CID 141299696
nitrobenzene;phenylmethanol
CID 160558550
4-(nitromethyl)benzenesulfonyl chloride
CID 18506179

Frequently Asked Questions

What is the IUPAC name of methanol;nitromethylbenzene?
The IUPAC name of methanol;nitromethylbenzene (CID 175133147) is methanol;nitromethylbenzene.
What is the SMILES notation for methanol;nitromethylbenzene?
The canonical SMILES for methanol;nitromethylbenzene is CO.O=[N+]([O-])Cc1ccccc1.
What is the InChIKey of methanol;nitromethylbenzene?
The InChIKey is VXNUEVQHALGJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.CH4O/c9-8(10)6-7-4-2-1-3-5-7;1-2/h1-5H,6H2;2H,1H3.
What are the key properties of methanol;nitromethylbenzene?
methanol;nitromethylbenzene has a molecular weight of 169.18 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;nitromethylbenzene is sourced from PubChem (CID 175133147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).