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

C15H17ClN2O5 — CID 41412144

IUPAC2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide
SMILESO=C(NC[C@H]1COC2(CCCC2)O1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H17ClN2O5/c16-13-4-3-10(18(20)21)7-12(13)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)/t11-/m0/s1
InChIKeyRHRHCLCADSWSPQ-NSHDSACASA-N
MW340.76 g/mol
LogP2.66
Rot. Bonds4

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

2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide (PubChem CID 41412144) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is 2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide
PubChem CID41412144
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Name2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide
SMILESO=C(NC[C@H]1COC2(CCCC2)O1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H17ClN2O5/c16-13-4-3-10(18(20)21)7-12(13)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)/t11-/m0/s1
InChIKeyRHRHCLCADSWSPQ-NSHDSACASA-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

5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide
CID 18583919
4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzamide
CID 18583938
2-chloro-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63821949
3-chloro-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]benzamide
CID 41412155
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539858
2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
CID 47296658
2-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)acetamide
CID 18583785
2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
CID 115625147
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-nitrobenzamide
CID 16895615
1-[(2-chloro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43427424
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide (CID 41412144) is 2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide is O=C(NC[C@H]1COC2(CCCC2)O1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide?
The InChIKey is RHRHCLCADSWSPQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClN2O5/c16-13-4-3-10(18(20)21)7-12(13)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)/t11-/m0/s1.
What are the key properties of 2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide?
2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-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 2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide is sourced from PubChem (CID 41412144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).