(2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone

C20H17ClN4O4 — CID 90560291

IUPAC(2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC(Oc2nncc3ccccc23)CC1
InChIInChI=1S/C20H17ClN4O4/c21-18-6-5-14(25(27)28)11-17(18)20(26)24-9-7-15(8-10-24)29-19-16-4-2-1-3-13(16)12-22-23-19/h1-6,11-12,15H,7-10H2
InChIKeyFASRYTIBPOXPDR-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.88
Rot. Bonds4

About (2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone

(2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone (PubChem CID 90560291) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
PubChem CID90560291
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name(2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC(Oc2nncc3ccccc23)CC1
InChIInChI=1S/C20H17ClN4O4/c21-18-6-5-14(25(27)28)11-17(18)20(26)24-9-7-15(8-10-24)29-19-16-4-2-1-3-13(16)12-22-23-19/h1-6,11-12,15H,7-10H2
InChIKeyFASRYTIBPOXPDR-UHFFFAOYSA-N
XLogP3.88
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.88
H-Bond Donors ≤ 50
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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Related Compounds

(2-chloro-4-fluorophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
CID 90560366
(2-phenoxyphenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
CID 121127202
(2,3-dimethoxyphenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
CID 90560263
1,2-oxazol-5-yl-(4-phthalazin-1-yloxypiperidin-1-yl)methanone
CID 90560162
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 25492012
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(4-phthalazin-1-yloxypiperidin-1-yl)-(9H-xanthen-9-yl)methanone
CID 90560342
N-(naphthalen-1-ylmethyl)-4-phthalazin-1-yloxypiperidine-1-carboxamide
CID 90560452
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]oxyphthalazine
CID 90560524
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
1-(2-methyl-1H-indol-3-yl)-2-(4-phthalazin-1-yloxypiperidin-1-yl)ethane-1,2-dione
CID 90560341

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone (CID 90560291) is (2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC(Oc2nncc3ccccc23)CC1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone?
The InChIKey is FASRYTIBPOXPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c21-18-6-5-14(25(27)28)11-17(18)20(26)24-9-7-15(8-10-24)29-19-16-4-2-1-3-13(16)12-22-23-19/h1-6,11-12,15H,7-10H2.
What are the key properties of (2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone?
(2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone has a molecular weight of 412.83 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-(4-phthalazin-1-yloxypiperidin-1-yl)methanone is sourced from PubChem (CID 90560291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).