2-(azidomethyl)-4-nitrophenol;toluene

C14H14N4O3 — CID 174820001

IUPAC2-(azidomethyl)-4-nitrophenol;toluene
SMILESCc1ccccc1.[N-]=[N+]=NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C7H6N4O3.C7H8/c8-10-9-4-5-3-6(11(13)14)1-2-7(5)12;1-7-5-3-2-4-6-7/h1-3,12H,4H2;2-6H,1H3
InChIKeySAJLSWVHCHVXHX-UHFFFAOYSA-N
MW286.29 g/mol
LogP4.11
Rot. Bonds3

About 2-(azidomethyl)-4-nitrophenol;toluene

2-(azidomethyl)-4-nitrophenol;toluene (PubChem CID 174820001) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-(azidomethyl)-4-nitrophenol;toluene.

Molecular Properties

Compound Name2-(azidomethyl)-4-nitrophenol;toluene
PubChem CID174820001
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-(azidomethyl)-4-nitrophenol;toluene
SMILESCc1ccccc1.[N-]=[N+]=NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C7H6N4O3.C7H8/c8-10-9-4-5-3-6(11(13)14)1-2-7(5)12;1-7-5-3-2-4-6-7/h1-3,12H,4H2;2-6H,1H3
InChIKeySAJLSWVHCHVXHX-UHFFFAOYSA-N
XLogP4.11
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(azidomethyl)-2-bromo-4-nitrobenzene
CID 60791558
2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol
CID 59574941
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2-(aminomethyl)-4-nitrophenol
CID 2115073
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
CID 3812937
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
2-(azidomethyl)-4-methoxyphenol
CID 16655853
benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-4-nitrophenol;toluene?
The IUPAC name of 2-(azidomethyl)-4-nitrophenol;toluene (CID 174820001) is 2-(azidomethyl)-4-nitrophenol;toluene.
What is the SMILES notation for 2-(azidomethyl)-4-nitrophenol;toluene?
The canonical SMILES for 2-(azidomethyl)-4-nitrophenol;toluene is Cc1ccccc1.[N-]=[N+]=NCc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(azidomethyl)-4-nitrophenol;toluene?
The InChIKey is SAJLSWVHCHVXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3.C7H8/c8-10-9-4-5-3-6(11(13)14)1-2-7(5)12;1-7-5-3-2-4-6-7/h1-3,12H,4H2;2-6H,1H3.
What are the key properties of 2-(azidomethyl)-4-nitrophenol;toluene?
2-(azidomethyl)-4-nitrophenol;toluene has a molecular weight of 286.29 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-4-nitrophenol;toluene is sourced from PubChem (CID 174820001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).