4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine

C11H9BrN4O2 — CID 103519110

IUPAC4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2c(Br)cncc2[N+](=O)[O-])cc1
InChIInChI=1S/C11H9BrN4O2/c12-9-5-14-6-10(16(17)18)11(9)15-8-3-1-7(13)2-4-8/h1-6H,13H2,(H,14,15)
InChIKeyKCXRJPQVBNYZIB-UHFFFAOYSA-N
MW309.12 g/mol
LogP3.08
Rot. Bonds3

About 4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine

4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine (PubChem CID 103519110) has the molecular formula C11H9BrN4O2 and a molecular weight of 309.12 g/mol. Its IUPAC name is 4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine
PubChem CID103519110
Molecular FormulaC11H9BrN4O2
Molecular Weight309.12 g/mol
Exact Mass307.99
IUPAC Name4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2c(Br)cncc2[N+](=O)[O-])cc1
InChIInChI=1S/C11H9BrN4O2/c12-9-5-14-6-10(16(17)18)11(9)15-8-3-1-7(13)2-4-8/h1-6H,13H2,(H,14,15)
InChIKeyKCXRJPQVBNYZIB-UHFFFAOYSA-N
XLogP3.08
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

N-[3-(2-aminoethoxy)phenyl]-3-bromo-5-nitropyridin-4-amine
CID 103519572
1-N-(3-bromo-5-nitro-4-pyridinyl)-2,3-dihydro-1H-indene-1,5-diamine
CID 103519659
N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine
CID 103519571
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
3-bromo-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-4-amine
CID 103519427
4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide
CID 103519286
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
CID 103518872
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine
CID 103519650
methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate
CID 103519781
3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine
CID 114202605
4-N-(5-methyl-3-nitro-2-pyridinyl)benzene-1,4-diamine
CID 66279805
3-bromo-N-(2-methylcyclopropyl)-5-nitropyridin-4-amine
CID 103877991

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine (CID 103519110) is 4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine is Nc1ccc(Nc2c(Br)cncc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine?
The InChIKey is KCXRJPQVBNYZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2/c12-9-5-14-6-10(16(17)18)11(9)15-8-3-1-7(13)2-4-8/h1-6H,13H2,(H,14,15).
What are the key properties of 4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine?
4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine has a molecular weight of 309.12 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine is sourced from PubChem (CID 103519110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).