8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one

C14H11ClN4O3 — CID 87956451

IUPAC8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1CCc2cccc(Nc3nc(Cl)ncc3[N+](=O)[O-])c2C1
InChIInChI=1S/C14H11ClN4O3/c15-14-16-7-12(19(21)22)13(18-14)17-11-3-1-2-8-4-5-9(20)6-10(8)11/h1-3,7H,4-6H2,(H,16,17,18)
InChIKeyPSKZPVZDJDQLEF-UHFFFAOYSA-N
MW318.72 g/mol
LogP2.84
Rot. Bonds3

About 8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one

8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 87956451) has the molecular formula C14H11ClN4O3 and a molecular weight of 318.72 g/mol. Its IUPAC name is 8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one
PubChem CID87956451
Molecular FormulaC14H11ClN4O3
Molecular Weight318.72 g/mol
Exact Mass318.05
IUPAC Name8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one
SMILESO=C1CCc2cccc(Nc3nc(Cl)ncc3[N+](=O)[O-])c2C1
InChIInChI=1S/C14H11ClN4O3/c15-14-16-7-12(19(21)22)13(18-14)17-11-3-1-2-8-4-5-9(20)6-10(8)11/h1-3,7H,4-6H2,(H,16,17,18)
InChIKeyPSKZPVZDJDQLEF-UHFFFAOYSA-N
XLogP2.84
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one (CID 87956451) is 8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one is O=C1CCc2cccc(Nc3nc(Cl)ncc3[N+](=O)[O-])c2C1.
What is the InChIKey of 8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is PSKZPVZDJDQLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3/c15-14-16-7-12(19(21)22)13(18-14)17-11-3-1-2-8-4-5-9(20)6-10(8)11/h1-3,7H,4-6H2,(H,16,17,18).
What are the key properties of 8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one?
8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 318.72 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 87956451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).