2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile

C15H12ClN3O2 — CID 42998846

IUPAC2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3O2/c1-10(11-2-4-13(16)5-3-11)18-15-7-6-14(19(20)21)8-12(15)9-17/h2-8,10,18H,1H3
InChIKeyKTNIEXNWZQRSGF-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.29
Rot. Bonds4

About 2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile

2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile (PubChem CID 42998846) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile
PubChem CID42998846
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN3O2/c1-10(11-2-4-13(16)5-3-11)18-15-7-6-14(19(20)21)8-12(15)9-17/h2-8,10,18H,1H3
InChIKeyKTNIEXNWZQRSGF-UHFFFAOYSA-N
XLogP4.29
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile (CID 42998846) is 2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile is CC(Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile?
The InChIKey is KTNIEXNWZQRSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-10(11-2-4-13(16)5-3-11)18-15-7-6-14(19(20)21)8-12(15)9-17/h2-8,10,18H,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile?
2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile has a molecular weight of 301.73 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)ethylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 42998846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).