3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile

C14H11ClN4O2 — CID 133333171

IUPAC3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile
SMILESCC(Nc1ncc([N+](=O)[O-])cc1Cl)c1cccc(C#N)c1
InChIInChI=1S/C14H11ClN4O2/c1-9(11-4-2-3-10(5-11)7-16)18-14-13(15)6-12(8-17-14)19(20)21/h2-6,8-9H,1H3,(H,17,18)
InChIKeyBOUJMXCEINMQDX-UHFFFAOYSA-N
MW302.72 g/mol
LogP3.69
Rot. Bonds4

About 3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile

3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile (PubChem CID 133333171) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is 3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile
PubChem CID133333171
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Name3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile
SMILESCC(Nc1ncc([N+](=O)[O-])cc1Cl)c1cccc(C#N)c1
InChIInChI=1S/C14H11ClN4O2/c1-9(11-4-2-3-10(5-11)7-16)18-14-13(15)6-12(8-17-14)19(20)21/h2-6,8-9H,1H3,(H,17,18)
InChIKeyBOUJMXCEINMQDX-UHFFFAOYSA-N
XLogP3.69
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.69
H-Bond Donors ≤ 51
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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Related Compounds

3-chloro-5-nitro-N-(1-thiophen-3-ylethyl)pyridin-2-amine
CID 114046558
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471472
3-chloro-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 107807208
3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 103886344
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine
CID 21157439
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
2-[1-(2-methylphenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 60704178
4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
CID 104713460
6-[1-(3-cyanophenyl)ethylamino]pyridine-3-carbonitrile
CID 133333165
(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 120964337

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile (CID 133333171) is 3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile is CC(Nc1ncc([N+](=O)[O-])cc1Cl)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile?
The InChIKey is BOUJMXCEINMQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c1-9(11-4-2-3-10(5-11)7-16)18-14-13(15)6-12(8-17-14)19(20)21/h2-6,8-9H,1H3,(H,17,18).
What are the key properties of 3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile?
3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile has a molecular weight of 302.72 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 133333171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).