2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile

C12H8BrN5O2 — CID 82713499

IUPAC2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrN5O2/c13-8-1-2-9(7(5-8)6-14)16-12-10(18(19)20)3-4-11(15)17-12/h1-5H,(H3,15,16,17)
InChIKeyZACRMYYUEZIFPG-UHFFFAOYSA-N
MW334.13 g/mol
LogP2.95
Rot. Bonds3

About 2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile

2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile (PubChem CID 82713499) has the molecular formula C12H8BrN5O2 and a molecular weight of 334.13 g/mol. Its IUPAC name is 2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile
PubChem CID82713499
Molecular FormulaC12H8BrN5O2
Molecular Weight334.13 g/mol
Exact Mass332.99
IUPAC Name2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrN5O2/c13-8-1-2-9(7(5-8)6-14)16-12-10(18(19)20)3-4-11(15)17-12/h1-5H,(H3,15,16,17)
InChIKeyZACRMYYUEZIFPG-UHFFFAOYSA-N
XLogP2.95
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-(4-bromo-2-fluorophenyl)-3-nitropyridine-2,6-diamine
CID 80759954
2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine
CID 81289863
4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile
CID 107800069
2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile
CID 82015863
5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 82698298
2-[(3-amino-6-methyl-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82702336
2-N-(3-bromo-4-chlorophenyl)-3-nitropyridine-2,6-diamine
CID 80855442
5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile
CID 82698059
2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine
CID 104782017
3-nitro-2-N-(2,3,5,6-tetrafluorophenyl)pyridine-2,6-diamine
CID 107647104
2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802122
2-N-(4-bromo-2-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80772257

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile?
The IUPAC name of 2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile (CID 82713499) is 2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile?
The canonical SMILES for 2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile is N#Cc1cc(Br)ccc1Nc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile?
The InChIKey is ZACRMYYUEZIFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5O2/c13-8-1-2-9(7(5-8)6-14)16-12-10(18(19)20)3-4-11(15)17-12/h1-5H,(H3,15,16,17).
What are the key properties of 2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile?
2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile has a molecular weight of 334.13 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile is sourced from PubChem (CID 82713499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).