2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile

C13H10ClN3O3 — CID 84816663

IUPAC2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile
SMILESN#CC(NCc1ccco1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O3/c14-11-4-3-9(6-13(11)17(18)19)12(7-15)16-8-10-2-1-5-20-10/h1-6,12,16H,8H2
InChIKeyPGIXGMCIVWMBBM-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.20
Rot. Bonds5

About 2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile

2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile (PubChem CID 84816663) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile
PubChem CID84816663
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile
SMILESN#CC(NCc1ccco1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O3/c14-11-4-3-9(6-13(11)17(18)19)12(7-15)16-8-10-2-1-5-20-10/h1-6,12,16H,8H2
InChIKeyPGIXGMCIVWMBBM-UHFFFAOYSA-N
XLogP3.20
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.20
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

2-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile
CID 84816697
2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 84817045
N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 115280686
2-(furan-2-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 84816650
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
4-(furan-2-ylmethylsulfanyl)-3-nitrobenzonitrile
CID 5077347
1-(4-chloro-2-nitrophenyl)-N-(furan-2-ylmethyl)methanamine
CID 62100746
N-[2-(furan-2-yl)ethyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 43515391
2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid
CID 84757525
(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
CID 134916798
2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium
CID 171118088
N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 79582520

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile (CID 84816663) is 2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile is N#CC(NCc1ccco1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile?
The InChIKey is PGIXGMCIVWMBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c14-11-4-3-9(6-13(11)17(18)19)12(7-15)16-8-10-2-1-5-20-10/h1-6,12,16H,8H2.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile?
2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile has a molecular weight of 291.69 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile is sourced from PubChem (CID 84816663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).