4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide

C13H15BrN2O5 — CID 107389093

IUPAC4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide
SMILESCC1(C)OCC(CNC(=O)c2ccc(Br)c([N+](=O)[O-])c2)O1
InChIInChI=1S/C13H15BrN2O5/c1-13(2)20-7-9(21-13)6-15-12(17)8-3-4-10(14)11(5-8)16(18)19/h3-5,9H,6-7H2,1-2H3,(H,15,17)
InChIKeySCLJUSJBRNFWDT-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.24
Rot. Bonds4

About 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide

4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide (PubChem CID 107389093) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide
PubChem CID107389093
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide
SMILESCC1(C)OCC(CNC(=O)c2ccc(Br)c([N+](=O)[O-])c2)O1
InChIInChI=1S/C13H15BrN2O5/c1-13(2)20-7-9(21-13)6-15-12(17)8-3-4-10(14)11(5-8)16(18)19/h3-5,9H,6-7H2,1-2H3,(H,15,17)
InChIKeySCLJUSJBRNFWDT-UHFFFAOYSA-N
XLogP2.24
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.24
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

6-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyridine-3-carboxamide
CID 103800512
4-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]benzamide
CID 103762524
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide
CID 44756377
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 103800446
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxybenzamide
CID 113257087
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
CID 107389651
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-dihydro-1H-indole-5-carboxamide
CID 107389175
5-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylbenzamide
CID 103800461
4-bromo-3-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 103742462
4-bromo-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741437
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
4-bromo-1-cyclopropyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrole-2-carboxamide
CID 107390208

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide (CID 107389093) is 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide is CC1(C)OCC(CNC(=O)c2ccc(Br)c([N+](=O)[O-])c2)O1.
What is the InChIKey of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide?
The InChIKey is SCLJUSJBRNFWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-13(2)20-7-9(21-13)6-15-12(17)8-3-4-10(14)11(5-8)16(18)19/h3-5,9H,6-7H2,1-2H3,(H,15,17).
What are the key properties of 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide?
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide has a molecular weight of 359.18 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 107389093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).