1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile

C13H14N4O2 — CID 170826798

IUPAC1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(C(O)C(O)CN=[N+]=[N-])cc2)CC1
InChIInChI=1S/C13H14N4O2/c14-8-13(5-6-13)10-3-1-9(2-4-10)12(19)11(18)7-16-17-15/h1-4,11-12,18-19H,5-7H2
InChIKeyGXYPEIASNIJPEU-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.95
Rot. Bonds5

About 1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile

1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 170826798) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile
PubChem CID170826798
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(C(O)C(O)CN=[N+]=[N-])cc2)CC1
InChIInChI=1S/C13H14N4O2/c14-8-13(5-6-13)10-3-1-9(2-4-10)12(19)11(18)7-16-17-15/h1-4,11-12,18-19H,5-7H2
InChIKeyGXYPEIASNIJPEU-UHFFFAOYSA-N
XLogP1.95
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile
CID 171862810
5-(3-azido-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 170825675
3-azido-1-[4-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 170825964
5-amino-1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]pyrazole-4-carbonitrile
CID 170827036
2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170826324
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile
CID 170826051
4-azido-1-(4-ethynylphenyl)butane-1,2-diol
CID 171879017
3-azido-1-(1H-indazol-6-yl)propane-1,2-diol
CID 170826184
3-azido-1-(4-hexoxyphenyl)propane-1,2-diol
CID 170827229
3-azido-1-(2-fluoropyrimidin-5-yl)propane-1,2-diol
CID 170825462
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile (CID 170826798) is 1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(C(O)C(O)CN=[N+]=[N-])cc2)CC1.
What is the InChIKey of 1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is GXYPEIASNIJPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-8-13(5-6-13)10-3-1-9(2-4-10)12(19)11(18)7-16-17-15/h1-4,11-12,18-19H,5-7H2.
What are the key properties of 1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile?
1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 170826798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).