N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride

C9H11ClN4O3 — CID 56642879

IUPACN-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride
SMILESNC(=O)NC(=O)C[n+]1cccc(/C=N/O)c1.[Cl-]
InChIInChI=1S/C9H10N4O3.ClH/c10-9(15)12-8(14)6-13-3-1-2-7(5-13)4-11-16;/h1-5H,6H2,(H3-,10,12,14,15,16);1H/b11-4+;
InChIKeyCWHJWSZSGCJPRE-SODSUQDMSA-N
MW258.67 g/mol
LogP-4.02
Rot. Bonds3

About N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride

N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride (PubChem CID 56642879) has the molecular formula C9H11ClN4O3 and a molecular weight of 258.67 g/mol. Its IUPAC name is N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride
PubChem CID56642879
Molecular FormulaC9H11ClN4O3
Molecular Weight258.67 g/mol
Exact Mass258.05
IUPAC NameN-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride
SMILESNC(=O)NC(=O)C[n+]1cccc(/C=N/O)c1.[Cl-]
InChIInChI=1S/C9H10N4O3.ClH/c10-9(15)12-8(14)6-13-3-1-2-7(5-13)4-11-16;/h1-5H,6H2,(H3-,10,12,14,15,16);1H/b11-4+;
InChIKeyCWHJWSZSGCJPRE-SODSUQDMSA-N
XLogP-4.02
TPSA108.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.67
LogP ≤ 5-4.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride (CID 56642879) is N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride is NC(=O)NC(=O)C[n+]1cccc(/C=N/O)c1.[Cl-].
What is the InChIKey of N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride?
The InChIKey is CWHJWSZSGCJPRE-SODSUQDMSA-N. The full InChI is InChI=1S/C9H10N4O3.ClH/c10-9(15)12-8(14)6-13-3-1-2-7(5-13)4-11-16;/h1-5H,6H2,(H3-,10,12,14,15,16);1H/b11-4+;.
What are the key properties of N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride?
N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride has a molecular weight of 258.67 g/mol, XLogP of -4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 56642879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).