2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile

C17H18ClN3O3 — CID 71736643

IUPAC2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N(C)C3(CCCC3CO)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C17H18ClN3O3/c1-10-13(6-5-11(8-19)14(10)18)21-15(23)17(20(2)16(21)24)7-3-4-12(17)9-22/h5-6,12,22H,3-4,7,9H2,1-2H3
InChIKeySKZHQMTWKDGQNL-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.45
Rot. Bonds2

About 2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile

2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile (PubChem CID 71736643) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
PubChem CID71736643
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N(C)C3(CCCC3CO)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C17H18ClN3O3/c1-10-13(6-5-11(8-19)14(10)18)21-15(23)17(20(2)16(21)24)7-3-4-12(17)9-22/h5-6,12,22H,3-4,7,9H2,1-2H3
InChIKeySKZHQMTWKDGQNL-UHFFFAOYSA-N
XLogP2.45
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile (CID 71736643) is 2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)N(C)C3(CCCC3CO)C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The InChIKey is SKZHQMTWKDGQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-10-13(6-5-11(8-19)14(10)18)21-15(23)17(20(2)16(21)24)7-3-4-12(17)9-22/h5-6,12,22H,3-4,7,9H2,1-2H3.
What are the key properties of 2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile has a molecular weight of 347.80 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[9-(hydroxymethyl)-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile is sourced from PubChem (CID 71736643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).