N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide

C14H13BrN4O2 — CID 107800715

IUPACN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)Nc1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C14H13BrN4O2/c1-8-10(3-2-6-17-8)14(20)18-12-7-9(15)4-5-11(12)13(16)19-21/h2-7,21H,1H3,(H2,16,19)(H,18,20)
InChIKeyKCTGIPACTAOBOG-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.50
Rot. Bonds3

About N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide

N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide (PubChem CID 107800715) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide
PubChem CID107800715
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC NameN-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)Nc1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C14H13BrN4O2/c1-8-10(3-2-6-17-8)14(20)18-12-7-9(15)4-5-11(12)13(16)19-21/h2-7,21H,1H3,(H2,16,19)(H,18,20)
InChIKeyKCTGIPACTAOBOG-UHFFFAOYSA-N
XLogP2.50
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.50
H-Bond Donors ≤ 53
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': 'oxime_1', '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-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide (CID 107800715) is N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide is Cc1ncccc1C(=O)Nc1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide?
The InChIKey is KCTGIPACTAOBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-8-10(3-2-6-17-8)14(20)18-12-7-9(15)4-5-11(12)13(16)19-21/h2-7,21H,1H3,(H2,16,19)(H,18,20).
What are the key properties of N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide?
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide has a molecular weight of 349.19 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 107800715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).