(4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium

C8H9ClN3O2+ — CID 145073569

IUPAC(4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium
SMILESNC(=O)c1ccncc1[NH2+]C(=O)CCl
InChIInChI=1S/C8H8ClN3O2/c9-3-7(13)12-6-4-11-2-1-5(6)8(10)14/h1-2,4H,3H2,(H2,10,14)(H,12,13)/p+1
InChIKeyRBQKFZUYDUCHLA-UHFFFAOYSA-O
MW214.63 g/mol
LogP-0.86
Rot. Bonds3

About (4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium

(4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium (PubChem CID 145073569) has the molecular formula C8H9ClN3O2+ and a molecular weight of 214.63 g/mol. Its IUPAC name is (4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium.

Molecular Properties

Compound Name(4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium
PubChem CID145073569
Molecular FormulaC8H9ClN3O2+
Molecular Weight214.63 g/mol
Exact Mass214.04
IUPAC Name(4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium
SMILESNC(=O)c1ccncc1[NH2+]C(=O)CCl
InChIInChI=1S/C8H8ClN3O2/c9-3-7(13)12-6-4-11-2-1-5(6)8(10)14/h1-2,4H,3H2,(H2,10,14)(H,12,13)/p+1
InChIKeyRBQKFZUYDUCHLA-UHFFFAOYSA-O
XLogP-0.86
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.63
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromopyridine-4-carboxamide;hydrochloride
CID 169006653
3-N-(3-iodopropyl)pyridine-3,4-dicarboxamide
CID 174671869
4-(aminomethyl)pyridine-3-carboxamide
CID 123566615
3-(trifluoromethoxy)pyridine-4-carboxamide
CID 130088898
3-(methylaminosulfanyl)pyridine-4-carboxamide
CID 155744567
3-cyanopyridine-4-carboxamide
CID 68581074
3-(2-propan-2-ylanilino)pyridine-4-carboxamide
CID 146235862
3-(2-hydroxypropyl)pyridine-4-carboxamide
CID 174772458
3-(carbamothioylamino)pyridine-4-carboxamide
CID 163269084
N-(3-amino-3-sulfanylidenepropyl)-3-chloropyridine-4-carboxamide
CID 66462619
3-(chloromethyl)pyridine-4-carbonyl chloride
CID 142681403
3-(4-hydroxybut-1-ynyl)pyridine-4-carboxamide
CID 66482048

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium?
The IUPAC name of (4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium (CID 145073569) is (4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium.
What is the SMILES notation for (4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium?
The canonical SMILES for (4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium is NC(=O)c1ccncc1[NH2+]C(=O)CCl.
What is the InChIKey of (4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium?
The InChIKey is RBQKFZUYDUCHLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8ClN3O2/c9-3-7(13)12-6-4-11-2-1-5(6)8(10)14/h1-2,4H,3H2,(H2,10,14)(H,12,13)/p+1.
What are the key properties of (4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium?
(4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium has a molecular weight of 214.63 g/mol, XLogP of -0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-3-pyridinyl)-(2-chloroacetyl)azanium is sourced from PubChem (CID 145073569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).