2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine

C13H13BrN4O2 — CID 81289863

IUPAC2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine
SMILESCCc1cc(Br)ccc1Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN4O2/c1-2-8-7-9(14)3-4-10(8)16-13-11(18(19)20)5-6-12(15)17-13/h3-7H,2H2,1H3,(H3,15,16,17)
InChIKeyBAVNHHBTWCOISM-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.64
Rot. Bonds4

About 2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine

2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine (PubChem CID 81289863) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine
PubChem CID81289863
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine
SMILESCCc1cc(Br)ccc1Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN4O2/c1-2-8-7-9(14)3-4-10(8)16-13-11(18(19)20)5-6-12(15)17-13/h3-7H,2H2,1H3,(H3,15,16,17)
InChIKeyBAVNHHBTWCOISM-UHFFFAOYSA-N
XLogP3.64
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.64
H-Bond Donors ≤ 52
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-N-(4-bromo-2-fluorophenyl)-3-nitropyridine-2,6-diamine
CID 80759954
2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82713499
2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80781437
5-amino-6-(4-bromo-2-ethylanilino)pyridine-2-carboxamide
CID 114407262
2-N-(5-bromo-2-methylphenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80774059
4-N-(4-bromo-2-ethylphenyl)-2-ethylpyrimidine-4,6-diamine
CID 81289211
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
2-N-(3-bromo-4-fluorophenyl)-3-nitropyridine-2,6-diamine
CID 104782017
2-N-(3-bromo-4-chlorophenyl)-3-nitropyridine-2,6-diamine
CID 80855442
2-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106332163
3-nitro-2-N-(2,3,5,6-tetrafluorophenyl)pyridine-2,6-diamine
CID 107647104

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine (CID 81289863) is 2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine is CCc1cc(Br)ccc1Nc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine?
The InChIKey is BAVNHHBTWCOISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-2-8-7-9(14)3-4-10(8)16-13-11(18(19)20)5-6-12(15)17-13/h3-7H,2H2,1H3,(H3,15,16,17).
What are the key properties of 2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine?
2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine has a molecular weight of 337.18 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 81289863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).