2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile

C10H10ClN3O2 — CID 84816697

IUPAC2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile
SMILESCCNC(C#N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClN3O2/c1-2-13-9(6-12)7-3-4-8(11)10(5-7)14(15)16/h3-5,9,13H,2H2,1H3
InChIKeyNTNMKJUVWFMDNG-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.42
Rot. Bonds4

About 2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile

2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile (PubChem CID 84816697) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile
PubChem CID84816697
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile
SMILESCCNC(C#N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClN3O2/c1-2-13-9(6-12)7-3-4-8(11)10(5-7)14(15)16/h3-5,9,13H,2H2,1H3
InChIKeyNTNMKJUVWFMDNG-UHFFFAOYSA-N
XLogP2.42
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.42
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-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile
CID 84816663
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 84817045
2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid
CID 84757525
2-(3,4-difluorophenyl)-2-(ethylamino)acetonitrile
CID 43115122
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
CID 171268516
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
1-chloro-4-ethylsulfanyl-2-nitrobenzene
CID 91876502
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile (CID 84816697) is 2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile is CCNC(C#N)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile?
The InChIKey is NTNMKJUVWFMDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-2-13-9(6-12)7-3-4-8(11)10(5-7)14(15)16/h3-5,9,13H,2H2,1H3.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile?
2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile has a molecular weight of 239.66 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile is sourced from PubChem (CID 84816697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).