5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide

C15H17ClN2O5 — CID 18583919

IUPAC5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide
SMILESO=C(NCC1COC2(CCCC2)O1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN2O5/c16-10-3-4-13(18(20)21)12(7-10)14(19)17-8-11-9-22-15(23-11)5-1-2-6-15/h3-4,7,11H,1-2,5-6,8-9H2,(H,17,19)
InChIKeyNSRXSNXGRQGNOE-UHFFFAOYSA-N
MW340.76 g/mol
LogP2.66
Rot. Bonds4

About 5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide

5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide (PubChem CID 18583919) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is 5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide
PubChem CID18583919
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Name5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide
SMILESO=C(NCC1COC2(CCCC2)O1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17ClN2O5/c16-10-3-4-13(18(20)21)12(7-10)14(19)17-8-11-9-22-15(23-11)5-1-2-6-15/h3-4,7,11H,1-2,5-6,8-9H2,(H,17,19)
InChIKeyNSRXSNXGRQGNOE-UHFFFAOYSA-N
XLogP2.66
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide
CID 41412144
4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzamide
CID 18583938
3-chloro-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 41412155
2-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)acetamide
CID 18583785
5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
CID 103753259
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
CID 119404114
5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylbenzamide
CID 103842932
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423611
4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 789164
5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 103804720
5-chloro-N-(1-methylcyclohexyl)-2-nitrobenzamide
CID 61216845

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide (CID 18583919) is 5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide is O=C(NCC1COC2(CCCC2)O1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide?
The InChIKey is NSRXSNXGRQGNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O5/c16-10-3-4-13(18(20)21)12(7-10)14(19)17-8-11-9-22-15(23-11)5-1-2-6-15/h3-4,7,11H,1-2,5-6,8-9H2,(H,17,19).
What are the key properties of 5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide?
5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide has a molecular weight of 340.76 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide is sourced from PubChem (CID 18583919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).