4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile

C16H14ClN3O3 — CID 133472159

IUPAC4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile
SMILESCC(O)(CNc1ccc(C#N)cc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C16H14ClN3O3/c1-16(21,12-4-2-3-5-13(12)17)10-19-14-7-6-11(9-18)8-15(14)20(22)23/h2-8,19,21H,10H2,1H3
InChIKeyLGQWOZNWLMOEPP-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.44
Rot. Bonds5

About 4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile

4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile (PubChem CID 133472159) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile
PubChem CID133472159
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile
SMILESCC(O)(CNc1ccc(C#N)cc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C16H14ClN3O3/c1-16(21,12-4-2-3-5-13(12)17)10-19-14-7-6-11(9-18)8-15(14)20(22)23/h2-8,19,21H,10H2,1H3
InChIKeyLGQWOZNWLMOEPP-UHFFFAOYSA-N
XLogP3.44
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile (CID 133472159) is 4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile is CC(O)(CNc1ccc(C#N)cc1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of 4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile?
The InChIKey is LGQWOZNWLMOEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-16(21,12-4-2-3-5-13(12)17)10-19-14-7-6-11(9-18)8-15(14)20(22)23/h2-8,19,21H,10H2,1H3.
What are the key properties of 4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile?
4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile has a molecular weight of 331.76 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 133472159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).