3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine

C11H12BrN3O2 — CID 114202605

IUPAC3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine
SMILESC#CC(Nc1c(Br)cncc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H12BrN3O2/c1-4-9(7(2)3)14-11-8(12)5-13-6-10(11)15(16)17/h1,5-7,9H,2-3H3,(H,13,14)
InChIKeyIBMDMPDCCNAJJI-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.82
Rot. Bonds4

About 3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine

3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine (PubChem CID 114202605) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine
PubChem CID114202605
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine
SMILESC#CC(Nc1c(Br)cncc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H12BrN3O2/c1-4-9(7(2)3)14-11-8(12)5-13-6-10(11)15(16)17/h1,5-7,9H,2-3H3,(H,13,14)
InChIKeyIBMDMPDCCNAJJI-UHFFFAOYSA-N
XLogP2.82
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103519311
methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate
CID 103519781
3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine
CID 103877877
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
3-bromo-5-nitro-N-(2-propan-2-yloxyethyl)pyridin-4-amine
CID 113428729
3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine
CID 103519288
3-bromo-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-4-amine
CID 103519427
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
3-bromo-N-(2-methylcyclopropyl)-5-nitropyridin-4-amine
CID 103877991
4-N-(3-bromo-5-nitro-4-pyridinyl)benzene-1,4-diamine
CID 103519110
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057
2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine
CID 103519678

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine (CID 114202605) is 3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine is C#CC(Nc1c(Br)cncc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine?
The InChIKey is IBMDMPDCCNAJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-4-9(7(2)3)14-11-8(12)5-13-6-10(11)15(16)17/h1,5-7,9H,2-3H3,(H,13,14).
What are the key properties of 3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine?
3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine has a molecular weight of 298.14 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine is sourced from PubChem (CID 114202605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).