N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide

C9H8ClN5O2 — CID 14626249

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide
SMILESO=[N+]([O-])Nc1nccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13)
InChIKeyTYLCDJYHUVCRBH-UHFFFAOYSA-N
MW253.65 g/mol
LogP1.58
Rot. Bonds4

About N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide

N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide (PubChem CID 14626249) has the molecular formula C9H8ClN5O2 and a molecular weight of 253.65 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide
PubChem CID14626249
Molecular FormulaC9H8ClN5O2
Molecular Weight253.65 g/mol
Exact Mass253.04
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide
SMILESO=[N+]([O-])Nc1nccn1Cc1ccc(Cl)nc1
InChIInChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13)
InChIKeyTYLCDJYHUVCRBH-UHFFFAOYSA-N
XLogP1.58
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide (CID 14626249) is N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide is O=[N+]([O-])Nc1nccn1Cc1ccc(Cl)nc1.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide?
The InChIKey is TYLCDJYHUVCRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13).
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide?
N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide has a molecular weight of 253.65 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]imidazol-2-yl]nitramide is sourced from PubChem (CID 14626249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).