ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate

C15H15BrN4O4 — CID 86614485

IUPACethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(Br)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN4O4/c1-2-24-15(21)19(9-10-6-4-3-5-7-10)11-8-12(16)18-14(17)13(11)20(22)23/h3-8H,2,9H2,1H3,(H2,17,18)
InChIKeyUFSYMZWYMNKUHM-UHFFFAOYSA-N
MW395.21 g/mol
LogP3.50
Rot. Bonds5

About ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate

ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate (PubChem CID 86614485) has the molecular formula C15H15BrN4O4 and a molecular weight of 395.21 g/mol. Its IUPAC name is ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate.

Molecular Properties

Compound Nameethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate
PubChem CID86614485
Molecular FormulaC15H15BrN4O4
Molecular Weight395.21 g/mol
Exact Mass394.03
IUPAC Nameethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1cc(Br)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN4O4/c1-2-24-15(21)19(9-10-6-4-3-5-7-10)11-8-12(16)18-14(17)13(11)20(22)23/h3-8H,2,9H2,1H3,(H2,17,18)
InChIKeyUFSYMZWYMNKUHM-UHFFFAOYSA-N
XLogP3.50
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine
CID 160966999
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]carbamate
CID 86667762
ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate
CID 67454545
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
CID 86614486
ethyl N-[2-amino-3-nitro-6-(triazol-1-yl)-4-pyridinyl]-N-benzylcarbamate
CID 58948146
ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate
CID 163833570
CID 162140918
CID 162140918
4-benzyl-6-bromo-3-nitropyridin-2-amine
CID 87407039
ethyl N-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]carbamate
CID 123631307
ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate
CID 58234539
ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate
CID 14530472
ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate
CID 59312488

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate?
The IUPAC name of ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate (CID 86614485) is ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate.
What is the SMILES notation for ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate?
The canonical SMILES for ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate is CCOC(=O)N(Cc1ccccc1)c1cc(Br)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate?
The InChIKey is UFSYMZWYMNKUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O4/c1-2-24-15(21)19(9-10-6-4-3-5-7-10)11-8-12(16)18-14(17)13(11)20(22)23/h3-8H,2,9H2,1H3,(H2,17,18).
What are the key properties of ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate?
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate has a molecular weight of 395.21 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate is sourced from PubChem (CID 86614485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).