N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide

C13H10BrClN4O2 — CID 107800572

IUPACN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)c1ccc(Cl)cn1
InChIInChI=1S/C13H10BrClN4O2/c14-7-1-3-9(12(16)19-21)11(5-7)18-13(20)10-4-2-8(15)6-17-10/h1-6,21H,(H2,16,19)(H,18,20)
InChIKeyGCCQNQSPEPZNOK-UHFFFAOYSA-N
MW369.61 g/mol
LogP2.84
Rot. Bonds3

About N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide

N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide (PubChem CID 107800572) has the molecular formula C13H10BrClN4O2 and a molecular weight of 369.61 g/mol. Its IUPAC name is N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide
PubChem CID107800572
Molecular FormulaC13H10BrClN4O2
Molecular Weight369.61 g/mol
Exact Mass367.97
IUPAC NameN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)c1ccc(Cl)cn1
InChIInChI=1S/C13H10BrClN4O2/c14-7-1-3-9(12(16)19-21)11(5-7)18-13(20)10-4-2-8(15)6-17-10/h1-6,21H,(H2,16,19)(H,18,20)
InChIKeyGCCQNQSPEPZNOK-UHFFFAOYSA-N
XLogP2.84
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.61
LogP ≤ 52.84
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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Related Compounds

N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide
CID 107800652
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 107800573
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide
CID 107800715
2-bromo-N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800705
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpyridine-2-carboxamide
CID 107800735
3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide
CID 107525430
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800688
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide
CID 107800689
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-4-iodobenzamide
CID 76932675
4-bromo-2-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 104638178
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107800714
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 107800560

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide (CID 107800572) is N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide is N/C(=N/O)c1ccc(Br)cc1NC(=O)c1ccc(Cl)cn1.
What is the InChIKey of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is GCCQNQSPEPZNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN4O2/c14-7-1-3-9(12(16)19-21)11(5-7)18-13(20)10-4-2-8(15)6-17-10/h1-6,21H,(H2,16,19)(H,18,20).
What are the key properties of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide?
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 369.61 g/mol, XLogP of 2.84, 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-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 107800572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).