3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile

C17H16ClN5O3 — CID 23139

IUPAC3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile
SMILESN#CCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H16ClN5O3/c18-16-12-15(23(25)26)6-7-17(16)21-20-13-2-4-14(5-3-13)22(10-11-24)9-1-8-19/h2-7,12,24H,1,9-11H2/b21-20+
InChIKeyUHWBGWWOTKVSDD-QZQOTICOSA-N
MW373.80 g/mol
LogP4.38
Rot. Bonds8

About 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile

3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile (PubChem CID 23139) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile
PubChem CID23139
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile
SMILESN#CCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H16ClN5O3/c18-16-12-15(23(25)26)6-7-17(16)21-20-13-2-4-14(5-3-13)22(10-11-24)9-1-8-19/h2-7,12,24H,1,9-11H2/b21-20+
InChIKeyUHWBGWWOTKVSDD-QZQOTICOSA-N
XLogP4.38
TPSA115.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', '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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile (CID 23139) is 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile is N#CCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile?
The InChIKey is UHWBGWWOTKVSDD-QZQOTICOSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c18-16-12-15(23(25)26)6-7-17(16)21-20-13-2-4-14(5-3-13)22(10-11-24)9-1-8-19/h2-7,12,24H,1,9-11H2/b21-20+.
What are the key properties of 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile?
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile has a molecular weight of 373.80 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile is sourced from PubChem (CID 23139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).