N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide

C16H14ClN5O3 — CID 143627939

IUPACN'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide
SMILESNCCN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O
InChIInChI=1S/C16H14ClN5O3/c17-11-3-5-20-14(23)12(11)13(19)21-8-1-2-9-10(7-8)16(25)22(6-4-18)15(9)24/h1-3,5,7H,4,6,18H2,(H2,19,21)(H,20,23)
InChIKeyTYQPVBJVWYCIDW-UHFFFAOYSA-N
MW359.77 g/mol
LogP0.62
Rot. Bonds4

About N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide

N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 143627939) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID143627939
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC NameN'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide
SMILESNCCN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O
InChIInChI=1S/C16H14ClN5O3/c17-11-3-5-20-14(23)12(11)13(19)21-8-1-2-9-10(7-8)16(25)22(6-4-18)15(9)24/h1-3,5,7H,4,6,18H2,(H2,19,21)(H,20,23)
InChIKeyTYQPVBJVWYCIDW-UHFFFAOYSA-N
XLogP0.62
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide (CID 143627939) is N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide is NCCN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O.
What is the InChIKey of N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is TYQPVBJVWYCIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c17-11-3-5-20-14(23)12(11)13(19)21-8-1-2-9-10(7-8)16(25)22(6-4-18)15(9)24/h1-3,5,7H,4,6,18H2,(H2,19,21)(H,20,23).
What are the key properties of N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide?
N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 359.77 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-aminoethyl)-1,3-dioxoisoindol-5-yl]-4-chloro-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 143627939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).