4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide

C12H14ClN3O5 — CID 62159802

IUPAC4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
SMILESNc1c(Cl)cc(C(=O)NCC2COCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O5/c13-9-3-7(4-10(11(9)14)16(18)19)12(17)15-5-8-6-20-1-2-21-8/h3-4,8H,1-2,5-6,14H2,(H,15,17)
InChIKeyVYDWCEONUNDPEA-UHFFFAOYSA-N
MW315.71 g/mol
LogP0.98
Rot. Bonds4

About 4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide

4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide (PubChem CID 62159802) has the molecular formula C12H14ClN3O5 and a molecular weight of 315.71 g/mol. Its IUPAC name is 4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
PubChem CID62159802
Molecular FormulaC12H14ClN3O5
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
SMILESNc1c(Cl)cc(C(=O)NCC2COCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O5/c13-9-3-7(4-10(11(9)14)16(18)19)12(17)15-5-8-6-20-1-2-21-8/h3-4,8H,1-2,5-6,14H2,(H,15,17)
InChIKeyVYDWCEONUNDPEA-UHFFFAOYSA-N
XLogP0.98
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
CID 47296658
N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
CID 62155140
4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide
CID 62979445
4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62154118
3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145025
5-chloro-N-(1,4-dioxan-2-ylmethyl)-2-methyl-4-nitroaniline
CID 115555745
4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64525774
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide?
The IUPAC name of 4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide (CID 62159802) is 4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide.
What is the SMILES notation for 4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide?
The canonical SMILES for 4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide is Nc1c(Cl)cc(C(=O)NCC2COCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide?
The InChIKey is VYDWCEONUNDPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5/c13-9-3-7(4-10(11(9)14)16(18)19)12(17)15-5-8-6-20-1-2-21-8/h3-4,8H,1-2,5-6,14H2,(H,15,17).
What are the key properties of 4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide?
4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide has a molecular weight of 315.71 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide is sourced from PubChem (CID 62159802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).