N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide

C9H8BrN5O2 — CID 88514738

IUPACN-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1N=CCN1Cc1ccc(Br)nc1
InChIInChI=1S/C9H8BrN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-3,5H,4,6H2
InChIKeyFNOVSBPCSWPEPD-UHFFFAOYSA-N
MW298.10 g/mol
LogP1.28
Rot. Bonds3

About N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide

N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide (PubChem CID 88514738) has the molecular formula C9H8BrN5O2 and a molecular weight of 298.10 g/mol. Its IUPAC name is N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide
PubChem CID88514738
Molecular FormulaC9H8BrN5O2
Molecular Weight298.10 g/mol
Exact Mass296.99
IUPAC NameN-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide
SMILESO=[N+]([O-])N=C1N=CCN1Cc1ccc(Br)nc1
InChIInChI=1S/C9H8BrN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-3,5H,4,6H2
InChIKeyFNOVSBPCSWPEPD-UHFFFAOYSA-N
XLogP1.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-3-pyridinyl)methyl]-N-methylethanamine
CID 44302804
2-Bromo-5-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]pyridine
CID 44376469
2-(6-bromo-3-pyridinyl)-N-ethyl-N-methylethanamine
CID 44403283
2-bromo-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
CID 13752883
Chloronicotinyl nitroguanidine
CID 70249226
N-[1-[(6-fluoro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CID 14207172
(NZ)-N-[1-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]nitramide
CID 22405374
N-[1-[(6-fluoro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]nitramide
CID 23169576
N-[(6-bromo-3-pyridinyl)methyl]-N-(2-fluoroethyl)-N'-methyl-2-nitroethanimidamide
CID 53860620
1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N'-(2-fluoroethyl)-1-N,1-N-dimethyl-2-nitroethene-1,1-diamine
CID 54156923
N-[1-[(6-fluoro-3-pyridinyl)methyl]pyrrolidin-2-ylidene]nitramide
CID 54508203
N-[1-[(6-fluoro-3-pyridinyl)methyl]-2,3-dihydropyrrol-5-yl]nitramide
CID 57220138

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide?
The IUPAC name of N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide (CID 88514738) is N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide.
What is the SMILES notation for N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide?
The canonical SMILES for N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide is O=[N+]([O-])N=C1N=CCN1Cc1ccc(Br)nc1.
What is the InChIKey of N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide?
The InChIKey is FNOVSBPCSWPEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-3,5H,4,6H2.
What are the key properties of N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide?
N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide has a molecular weight of 298.10 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-bromo-3-pyridinyl)methyl]-4H-imidazol-2-ylidene]nitramide is sourced from PubChem (CID 88514738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).