2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile

C15H11Cl2N3O2 — CID 9183904

IUPAC2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2N3O2/c1-9(13-4-2-11(16)7-14(13)17)19-15-5-3-12(20(21)22)6-10(15)8-18/h2-7,9,19H,1H3/t9-/m0/s1
InChIKeyMPXKWQVSXBGJAJ-VIFPVBQESA-N
MW336.18 g/mol
LogP4.95
Rot. Bonds4

About 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile

2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile (PubChem CID 9183904) has the molecular formula C15H11Cl2N3O2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
PubChem CID9183904
Molecular FormulaC15H11Cl2N3O2
Molecular Weight336.18 g/mol
Exact Mass335.02
IUPAC Name2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl2N3O2/c1-9(13-4-2-11(16)7-14(13)17)19-15-5-3-12(20(21)22)6-10(15)8-18/h2-7,9,19H,1H3/t9-/m0/s1
InChIKeyMPXKWQVSXBGJAJ-VIFPVBQESA-N
XLogP4.95
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 54.95
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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Related Compounds

2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28544299
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
CID 51210495
N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66093276
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
N-(2-chloro-4-nitrophenyl)-2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9254310
2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 82774950

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile (CID 9183904) is 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile is C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile?
The InChIKey is MPXKWQVSXBGJAJ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H11Cl2N3O2/c1-9(13-4-2-11(16)7-14(13)17)19-15-5-3-12(20(21)22)6-10(15)8-18/h2-7,9,19H,1H3/t9-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile?
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile has a molecular weight of 336.18 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 9183904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).