3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide

C13H17N3O5 — CID 107389651

IUPAC3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
SMILESCC1(C)OCC(CNc2cc(C(N)=O)ccc2[N+](=O)[O-])O1
InChIInChI=1S/C13H17N3O5/c1-13(2)20-7-9(21-13)6-15-10-5-8(12(14)17)3-4-11(10)16(18)19/h3-5,9,15H,6-7H2,1-2H3,(H2,14,17)
InChIKeyZJDJVWBLJXKLND-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.26
Rot. Bonds5

About 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide

3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide (PubChem CID 107389651) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
PubChem CID107389651
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
SMILESCC1(C)OCC(CNc2cc(C(N)=O)ccc2[N+](=O)[O-])O1
InChIInChI=1S/C13H17N3O5/c1-13(2)20-7-9(21-13)6-15-10-5-8(12(14)17)3-4-11(10)16(18)19/h3-5,9,15H,6-7H2,1-2H3,(H2,14,17)
InChIKeyZJDJVWBLJXKLND-UHFFFAOYSA-N
XLogP1.26
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(morpholin-2-ylmethylamino)-4-nitrobenzamide
CID 82995436
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline
CID 107389634
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide
CID 107389093
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
CID 82991901
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline
CID 107389712
3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82994972
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide
CID 107153458
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide?
The IUPAC name of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide (CID 107389651) is 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide is CC1(C)OCC(CNc2cc(C(N)=O)ccc2[N+](=O)[O-])O1.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide?
The InChIKey is ZJDJVWBLJXKLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-13(2)20-7-9(21-13)6-15-10-5-8(12(14)17)3-4-11(10)16(18)19/h3-5,9,15H,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide?
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide has a molecular weight of 295.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide is sourced from PubChem (CID 107389651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).