(4-bromo-N-carbamimidoylanilino) nitrate

C7H7BrN4O3 — CID 140547334

IUPAC(4-bromo-N-carbamimidoylanilino) nitrate
SMILES[H]/N=C(\N)N(O[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C7H7BrN4O3/c8-5-1-3-6(4-2-5)11(7(9)10)15-12(13)14/h1-4H,(H3,9,10)
InChIKeySWGHYUOZDYHQSH-UHFFFAOYSA-N
MW275.06 g/mol
LogP1.27
Rot. Bonds3

About (4-bromo-N-carbamimidoylanilino) nitrate

(4-bromo-N-carbamimidoylanilino) nitrate (PubChem CID 140547334) has the molecular formula C7H7BrN4O3 and a molecular weight of 275.06 g/mol. Its IUPAC name is (4-bromo-N-carbamimidoylanilino) nitrate.

Molecular Properties

Compound Name(4-bromo-N-carbamimidoylanilino) nitrate
PubChem CID140547334
Molecular FormulaC7H7BrN4O3
Molecular Weight275.06 g/mol
Exact Mass273.97
IUPAC Name(4-bromo-N-carbamimidoylanilino) nitrate
SMILES[H]/N=C(\N)N(O[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C7H7BrN4O3/c8-5-1-3-6(4-2-5)11(7(9)10)15-12(13)14/h1-4H,(H3,9,10)
InChIKeySWGHYUOZDYHQSH-UHFFFAOYSA-N
XLogP1.27
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-N-carbamimidoylanilino) nitrate?
The IUPAC name of (4-bromo-N-carbamimidoylanilino) nitrate (CID 140547334) is (4-bromo-N-carbamimidoylanilino) nitrate.
What is the SMILES notation for (4-bromo-N-carbamimidoylanilino) nitrate?
The canonical SMILES for (4-bromo-N-carbamimidoylanilino) nitrate is [H]/N=C(\N)N(O[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (4-bromo-N-carbamimidoylanilino) nitrate?
The InChIKey is SWGHYUOZDYHQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4O3/c8-5-1-3-6(4-2-5)11(7(9)10)15-12(13)14/h1-4H,(H3,9,10).
What are the key properties of (4-bromo-N-carbamimidoylanilino) nitrate?
(4-bromo-N-carbamimidoylanilino) nitrate has a molecular weight of 275.06 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-N-carbamimidoylanilino) nitrate is sourced from PubChem (CID 140547334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).