2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione

C17H13ClN2O2 — CID 142721290

IUPAC2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(NCCc2ccccn2)C(=O)c2ccccc21
InChIInChI=1S/C17H13ClN2O2/c18-14-15(20-10-8-11-5-3-4-9-19-11)17(22)13-7-2-1-6-12(13)16(14)21/h1-7,9,20H,8,10H2
InChIKeyCPIYKVKIOKPDLZ-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.74
Rot. Bonds4

About 2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione

2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione (PubChem CID 142721290) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione
PubChem CID142721290
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(NCCc2ccccn2)C(=O)c2ccccc21
InChIInChI=1S/C17H13ClN2O2/c18-14-15(20-10-8-11-5-3-4-9-19-11)17(22)13-7-2-1-6-12(13)16(14)21/h1-7,9,20H,8,10H2
InChIKeyCPIYKVKIOKPDLZ-UHFFFAOYSA-N
XLogP2.74
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

4,6-dichloro-N-(2-pyridin-2-ylethyl)-1,3,5-triazin-2-amine
CID 58508167
4-chloro-N-(2-pyridin-2-ylethyl)pyridin-2-amine
CID 19432992
3-chloro-N-(2-pyridin-2-ylethyl)aniline
CID 5001899
9,10-dioxo-N-(2-pyridin-2-ylethyl)anthracene-2-sulfonamide
CID 3694272
2,3-dichloro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 47104213
3-chloro-N-(2-pyridin-2-ylethyl)quinoxalin-2-amine
CID 23770473
5-chloro-2-fluoro-N-(2-pyridin-2-ylethyl)aniline
CID 60864899
N-methyl-N-propan-2-yl-2-(2-pyridin-2-ylethylamino)acetamide
CID 28579267
2-methylsulfanyl-N-(2-pyridin-2-ylethyl)aniline
CID 107644767
N-methyl-2-pyridin-2-ylethanamine dichloride
CID 45114105
2,5-dichloro-N-(2-pyridin-2-ylethyl)thiophene-3-sulfonamide
CID 4657628
4-chloro-6-methoxy-N-(2-pyridin-2-ylethyl)-1,3,5-triazin-2-amine
CID 62858127

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione (CID 142721290) is 2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione is O=C1C(Cl)=C(NCCc2ccccn2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione?
The InChIKey is CPIYKVKIOKPDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-14-15(20-10-8-11-5-3-4-9-19-11)17(22)13-7-2-1-6-12(13)16(14)21/h1-7,9,20H,8,10H2.
What are the key properties of 2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione?
2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione has a molecular weight of 312.76 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione is sourced from PubChem (CID 142721290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).