benzyl nitrate;toluene

C14H15NO3 — CID 175247849

IUPACbenzyl nitrate;toluene
SMILESCc1ccccc1.O=[N+]([O-])OCc1ccccc1
InChIInChI=1S/C7H7NO3.C7H8/c9-8(10)11-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2;2-6H,1H3
InChIKeyOBICBXZOGXGSGU-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.39
Rot. Bonds3

About benzyl nitrate;toluene

benzyl nitrate;toluene (PubChem CID 175247849) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is benzyl nitrate;toluene.

Molecular Properties

Compound Namebenzyl nitrate;toluene
PubChem CID175247849
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namebenzyl nitrate;toluene
SMILESCc1ccccc1.O=[N+]([O-])OCc1ccccc1
InChIInChI=1S/C7H7NO3.C7H8/c9-8(10)11-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2;2-6H,1H3
InChIKeyOBICBXZOGXGSGU-UHFFFAOYSA-N
XLogP3.39
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
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

phenylmethoxymethyl nitrate
CID 152715822
(4-acetylphenyl)methyl nitrate
CID 58158806
benzyl carbonochloridate;toluene
CID 86663382
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate
CID 42634898
[4-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
3-(3-methylphenyl)propyl nitrate
CID 145116632
2-(4-methylphenyl)ethyl nitrate
CID 54378614
(4-aminooxyphenyl)methyl nitrate
CID 144534541
[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 11266534
oxomercury;toluene
CID 174717666
1-nitropropane-1,2,3-triol;toluene
CID 158460335

Frequently Asked Questions

What is the IUPAC name of benzyl nitrate;toluene?
The IUPAC name of benzyl nitrate;toluene (CID 175247849) is benzyl nitrate;toluene.
What is the SMILES notation for benzyl nitrate;toluene?
The canonical SMILES for benzyl nitrate;toluene is Cc1ccccc1.O=[N+]([O-])OCc1ccccc1.
What is the InChIKey of benzyl nitrate;toluene?
The InChIKey is OBICBXZOGXGSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3.C7H8/c9-8(10)11-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2;2-6H,1H3.
What are the key properties of benzyl nitrate;toluene?
benzyl nitrate;toluene has a molecular weight of 245.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl nitrate;toluene is sourced from PubChem (CID 175247849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).