2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile

C16H13ClN4O — CID 90780998

IUPAC2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1O[C@H](CCN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C16H13ClN4O/c17-14-7-6-13(11-18)16(10-14)22-15(8-9-20-21-19)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2/t15-/m1/s1
InChIKeyAECSGKMZSCXVRG-OAHLLOKOSA-N
MW312.76 g/mol
LogP5.03
Rot. Bonds6

About 2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile

2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile (PubChem CID 90780998) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile
PubChem CID90780998
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1O[C@H](CCN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C16H13ClN4O/c17-14-7-6-13(11-18)16(10-14)22-15(8-9-20-21-19)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2/t15-/m1/s1
InChIKeyAECSGKMZSCXVRG-OAHLLOKOSA-N
XLogP5.03
TPSA81.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.76
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[(1R)-3-azido-1-phenylpropoxy]-4-bromo-5-fluorobenzonitrile
CID 86759703
2-[(1R)-3-azido-1-phenylpropoxy]-4-(trifluoromethyl)benzonitrile
CID 86759692
4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile
CID 22715185
4-chloro-2-[1-(furan-3-yl)-4-hydroxybutoxy]benzonitrile
CID 22715091
4-chloro-2-phenoxybenzonitrile
CID 63093062
4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
CID 54583932
4-chloro-2-[3-(cyclopropylamino)-1-phenylpropoxy]-5-fluorobenzonitrile
CID 22489117
4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile
CID 10131541
4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid
CID 22715166
2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171879956
4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile
CID 10292891

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile?
The IUPAC name of 2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile (CID 90780998) is 2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1O[C@H](CCN=[N+]=[N-])c1ccccc1.
What is the InChIKey of 2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile?
The InChIKey is AECSGKMZSCXVRG-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13ClN4O/c17-14-7-6-13(11-18)16(10-14)22-15(8-9-20-21-19)12-4-2-1-3-5-12/h1-7,10,15H,8-9H2/t15-/m1/s1.
What are the key properties of 2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile?
2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile has a molecular weight of 312.76 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile is sourced from PubChem (CID 90780998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).