3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile

C8H4BrF2N3O2 — CID 130078592

IUPAC3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile
SMILESN#Cc1ncc([N+](=O)[O-])c(C(F)F)c1CBr
InChIInChI=1S/C8H4BrF2N3O2/c9-1-4-5(2-12)13-3-6(14(15)16)7(4)8(10)11/h3,8H,1H2
InChIKeyRNKHOMXTCRQYCZ-UHFFFAOYSA-N
MW292.04 g/mol
LogP2.69
Rot. Bonds3

About 3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile

3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile (PubChem CID 130078592) has the molecular formula C8H4BrF2N3O2 and a molecular weight of 292.04 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile
PubChem CID130078592
Molecular FormulaC8H4BrF2N3O2
Molecular Weight292.04 g/mol
Exact Mass290.95
IUPAC Name3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile
SMILESN#Cc1ncc([N+](=O)[O-])c(C(F)F)c1CBr
InChIInChI=1S/C8H4BrF2N3O2/c9-1-4-5(2-12)13-3-6(14(15)16)7(4)8(10)11/h3,8H,1H2
InChIKeyRNKHOMXTCRQYCZ-UHFFFAOYSA-N
XLogP2.69
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.04
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetonitrile
CID 118829553
5-(bromomethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 130079002
2-[4-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetonitrile
CID 118823886
2-[4-(bromomethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 133106774
3-(bromomethyl)-2-(difluoromethyl)-4-iodo-5-nitropyridine
CID 130086553
3-(bromomethyl)-2-(difluoromethyl)-5-nitropyridin-4-amine
CID 130106839
2-[3-cyano-4-(difluoromethyl)-5-nitro-2-pyridinyl]acetic acid
CID 134672480
2-[2-cyano-5-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid
CID 119013916
2-[4-cyano-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetic acid
CID 118833612
3-bromo-4-(difluoromethyl)-2-methyl-5-nitropyridine
CID 130069118
4-(difluoromethyl)-5-methoxy-3-nitropyridine-2-carbonitrile
CID 134672422
2-[4-amino-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetonitrile
CID 130106921

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile?
The IUPAC name of 3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile (CID 130078592) is 3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile.
What is the SMILES notation for 3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile?
The canonical SMILES for 3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile is N#Cc1ncc([N+](=O)[O-])c(C(F)F)c1CBr.
What is the InChIKey of 3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile?
The InChIKey is RNKHOMXTCRQYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2N3O2/c9-1-4-5(2-12)13-3-6(14(15)16)7(4)8(10)11/h3,8H,1H2.
What are the key properties of 3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile?
3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile has a molecular weight of 292.04 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(difluoromethyl)-5-nitropyridine-2-carbonitrile is sourced from PubChem (CID 130078592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).