3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile

C14H11BrN4O2 — CID 61228836

IUPAC3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN4O2/c15-11-9-13(19(20)21)14(17-10-11)18(8-4-7-16)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,8H2
InChIKeyXIQONRONPLQUPZ-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.80
Rot. Bonds5

About 3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile

3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile (PubChem CID 61228836) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is 3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile
PubChem CID61228836
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Name3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN4O2/c15-11-9-13(19(20)21)14(17-10-11)18(8-4-7-16)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,8H2
InChIKeyXIQONRONPLQUPZ-UHFFFAOYSA-N
XLogP3.80
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.80
H-Bond Donors ≤ 50
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-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
CID 62970746
3-(N-(5-amino-3-bromo-4-methyl-2-pyridinyl)anilino)propanenitrile
CID 104506211
4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
CID 62970404
5-amino-6-[N-(2-cyanoethyl)anilino]pyridine-3-carboxylic acid
CID 81447117
3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile
CID 80752009
3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile
CID 80628426
3-(N-(3-aminopyrazin-2-yl)anilino)propanenitrile
CID 102985244
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
5-bromo-3-nitropyridine-2-carbonitrile
CID 2769698
5-bromo-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitropyridin-2-amine
CID 61415070
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile
CID 104606070

Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile?
The IUPAC name of 3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile (CID 61228836) is 3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile is N#CCCN(c1ccccc1)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile?
The InChIKey is XIQONRONPLQUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c15-11-9-13(19(20)21)14(17-10-11)18(8-4-7-16)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,8H2.
What are the key properties of 3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile?
3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile has a molecular weight of 347.17 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile is sourced from PubChem (CID 61228836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).