2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide

C12H13ClN2O5 — CID 47296658

IUPAC2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
SMILESO=C(NCC1COCCO1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H13ClN2O5/c13-11-5-8(15(17)18)1-2-10(11)12(16)14-6-9-7-19-3-4-20-9/h1-2,5,9H,3-4,6-7H2,(H,14,16)
InChIKeyVZCFRRMJGGQJJE-UHFFFAOYSA-N
MW300.70 g/mol
LogP1.39
Rot. Bonds4

About 2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide

2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide (PubChem CID 47296658) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
PubChem CID47296658
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
SMILESO=C(NCC1COCCO1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H13ClN2O5/c13-11-5-8(15(17)18)1-2-10(11)12(16)14-6-9-7-19-3-4-20-9/h1-2,5,9H,3-4,6-7H2,(H,14,16)
InChIKeyVZCFRRMJGGQJJE-UHFFFAOYSA-N
XLogP1.39
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.39
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-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
CID 107200159
2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
CID 7924883
2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
CID 106122720
4-chloro-N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908530
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
CID 62159802
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
CID 79037452
2,4-dichloro-N-(oxiran-2-ylmethyl)benzamide
CID 102548411
2-chloro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzamide
CID 107417795
2,3-dichloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide
CID 107192102
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014
2-chloro-N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-5-nitrobenzamide
CID 41412144

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide (CID 47296658) is 2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide is O=C(NCC1COCCO1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide?
The InChIKey is VZCFRRMJGGQJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c13-11-5-8(15(17)18)1-2-10(11)12(16)14-6-9-7-19-3-4-20-9/h1-2,5,9H,3-4,6-7H2,(H,14,16).
What are the key properties of 2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide?
2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide has a molecular weight of 300.70 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide is sourced from PubChem (CID 47296658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).