2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol

C10H12N4O4 — CID 59574941

IUPAC2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol
SMILESCC(CO)Oc1ccc([N+](=O)[O-])cc1CN=[N+]=[N-]
InChIInChI=1S/C10H12N4O4/c1-7(6-15)18-10-3-2-9(14(16)17)4-8(10)5-12-13-11/h2-4,7,15H,5-6H2,1H3
InChIKeyYEIZDDRSRWKMGH-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.16
Rot. Bonds6

About 2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol

2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol (PubChem CID 59574941) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol.

Molecular Properties

Compound Name2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol
PubChem CID59574941
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol
SMILESCC(CO)Oc1ccc([N+](=O)[O-])cc1CN=[N+]=[N-]
InChIInChI=1S/C10H12N4O4/c1-7(6-15)18-10-3-2-9(14(16)17)4-8(10)5-12-13-11/h2-4,7,15H,5-6H2,1H3
InChIKeyYEIZDDRSRWKMGH-UHFFFAOYSA-N
XLogP2.16
TPSA121.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-(azidomethyl)-4-nitrophenol;toluene
CID 174820001
1-(azidomethyl)-2-bromo-4-nitrobenzene
CID 60791558
(2-but-3-en-2-yloxy-5-nitrophenyl)methanol
CID 62382870
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
2-(2-azidoethoxy)-1-methoxy-4-nitrobenzene
CID 61397125
N-[(2-butan-2-yloxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63056082
[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
CID 61484381
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 111448495
1-azido-3-(2,4-dinitrophenoxy)propan-2-ol
CID 134846797
N-[(5-nitro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43472747
2-(1-hydroxyethoxy)-5-nitrophenol
CID 67929742

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol?
The IUPAC name of 2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol (CID 59574941) is 2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol.
What is the SMILES notation for 2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol?
The canonical SMILES for 2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol is CC(CO)Oc1ccc([N+](=O)[O-])cc1CN=[N+]=[N-].
What is the InChIKey of 2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol?
The InChIKey is YEIZDDRSRWKMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-7(6-15)18-10-3-2-9(14(16)17)4-8(10)5-12-13-11/h2-4,7,15H,5-6H2,1H3.
What are the key properties of 2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol?
2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol has a molecular weight of 252.23 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azidomethyl)-4-nitrophenoxy]propan-1-ol is sourced from PubChem (CID 59574941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).