methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate

C7H7BrN4O4 — CID 174606522

IUPACmethyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate
SMILESCOC(=O)NNc1ccc([N+](=O)[O-])c(Br)n1
InChIInChI=1S/C7H7BrN4O4/c1-16-7(13)11-10-5-3-2-4(12(14)15)6(8)9-5/h2-3H,1H3,(H,9,10)(H,11,13)
InChIKeyDQOVLZLBSXUCSU-UHFFFAOYSA-N
MW291.06 g/mol
LogP1.44
Rot. Bonds3

About methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate

methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate (PubChem CID 174606522) has the molecular formula C7H7BrN4O4 and a molecular weight of 291.06 g/mol. Its IUPAC name is methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate
PubChem CID174606522
Molecular FormulaC7H7BrN4O4
Molecular Weight291.06 g/mol
Exact Mass289.97
IUPAC Namemethyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate
SMILESCOC(=O)NNc1ccc([N+](=O)[O-])c(Br)n1
InChIInChI=1S/C7H7BrN4O4/c1-16-7(13)11-10-5-3-2-4(12(14)15)6(8)9-5/h2-3H,1H3,(H,9,10)(H,11,13)
InChIKeyDQOVLZLBSXUCSU-UHFFFAOYSA-N
XLogP1.44
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.06
LogP ≤ 51.44
H-Bond Donors ≤ 52
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

methyl N-(3-methyl-4-nitroanilino)carbamate
CID 22620268
methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
2-methoxy-N-(6-methyl-5-nitro-2-pyridinyl)acetamide
CID 67266270
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
N-(6-chloro-3-nitro-2-pyridinyl)-3-methoxypropanamide
CID 104820229
methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
CID 79826081
5-bromo-2-chloro-N-(6-chloro-3-nitro-2-pyridinyl)benzamide
CID 104820206
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate
CID 149218444
tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate
CID 56924569
methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate
CID 58919607

Frequently Asked Questions

What is the IUPAC name of methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate?
The IUPAC name of methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate (CID 174606522) is methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate.
What is the SMILES notation for methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate?
The canonical SMILES for methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate is COC(=O)NNc1ccc([N+](=O)[O-])c(Br)n1.
What is the InChIKey of methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate?
The InChIKey is DQOVLZLBSXUCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4O4/c1-16-7(13)11-10-5-3-2-4(12(14)15)6(8)9-5/h2-3H,1H3,(H,9,10)(H,11,13).
What are the key properties of methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate?
methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate has a molecular weight of 291.06 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(6-bromo-5-nitro-2-pyridinyl)amino]carbamate is sourced from PubChem (CID 174606522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).