2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile

C8H6F2N4O2 — CID 130106921

IUPAC2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc([N+](=O)[O-])c(N)c1C(F)F
InChIInChI=1S/C8H6F2N4O2/c9-8(10)6-4(1-2-11)13-3-5(7(6)12)14(15)16/h3,8H,1H2,(H2,12,13)
InChIKeyZHSCQKGMMIEWOL-UHFFFAOYSA-N
MW228.16 g/mol
LogP1.58
Rot. Bonds3

About 2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile

2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile (PubChem CID 130106921) has the molecular formula C8H6F2N4O2 and a molecular weight of 228.16 g/mol. Its IUPAC name is 2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
PubChem CID130106921
Molecular FormulaC8H6F2N4O2
Molecular Weight228.16 g/mol
Exact Mass228.05
IUPAC Name2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc([N+](=O)[O-])c(N)c1C(F)F
InChIInChI=1S/C8H6F2N4O2/c9-8(10)6-4(1-2-11)13-3-5(7(6)12)14(15)16/h3,8H,1H2,(H2,12,13)
InChIKeyZHSCQKGMMIEWOL-UHFFFAOYSA-N
XLogP1.58
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 51.58
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-amino-3-(difluoromethyl)-5-fluoro-2-pyridinyl]acetonitrile
CID 118811281
2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile
CID 118829553
2-[4-amino-3-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118812030
2-[6-amino-4-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
CID 119022096
6-(cyanomethyl)-5-(difluoromethyl)-4-nitropyridine-2-carbonitrile
CID 133107350
2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
CID 118823886
2-[5-amino-4-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetonitrile
CID 130104808
2-[2-(difluoromethyl)-5-nitro-4-pyridinyl]acetonitrile
CID 118803712
2-[3-(difluoromethyl)-5-fluoro-2-nitro-4-pyridinyl]acetonitrile
CID 133105093
[4-bromo-3-(difluoromethyl)-5-nitro-2-pyridinyl]methanamine
CID 118848230
2-[4-cyano-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetic acid
CID 118833612
2-[3-cyano-4-(difluoromethyl)-5-nitro-2-pyridinyl]acetic acid
CID 134672480

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile (CID 130106921) is 2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile is N#CCc1ncc([N+](=O)[O-])c(N)c1C(F)F.
What is the InChIKey of 2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile?
The InChIKey is ZHSCQKGMMIEWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N4O2/c9-8(10)6-4(1-2-11)13-3-5(7(6)12)14(15)16/h3,8H,1H2,(H2,12,13).
What are the key properties of 2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile?
2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile has a molecular weight of 228.16 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile is sourced from PubChem (CID 130106921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).