2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile

C14H12ClN3O2S — CID 70688531

IUPAC2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile
SMILESN#CCN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H12ClN3O2S/c15-12-3-1-11(2-4-12)9-17(8-7-16)10-13-5-6-14(21-13)18(19)20/h1-6H,8-10H2
InChIKeyKQABXUGNVMWOKY-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.84
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile

2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile (PubChem CID 70688531) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile
PubChem CID70688531
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile
SMILESN#CCN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H12ClN3O2S/c15-12-3-1-11(2-4-12)9-17(8-7-16)10-13-5-6-14(21-13)18(19)20/h1-6H,8-10H2
InChIKeyKQABXUGNVMWOKY-UHFFFAOYSA-N
XLogP3.84
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile (CID 70688531) is 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile is N#CCN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile?
The InChIKey is KQABXUGNVMWOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c15-12-3-1-11(2-4-12)9-17(8-7-16)10-13-5-6-14(21-13)18(19)20/h1-6H,8-10H2.
What are the key properties of 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile?
2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile has a molecular weight of 321.79 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetonitrile is sourced from PubChem (CID 70688531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).