N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine

C13H13BrN4O3 — CID 104703154

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H13BrN4O3/c1-17-7-16-13(18(19)20)12(17)15-6-9-5-10(14)4-8-2-3-21-11(8)9/h4-5,7,15H,2-3,6H2,1H3
InChIKeyAEDMODLYXLZREW-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.64
Rot. Bonds4

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 104703154) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID104703154
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H13BrN4O3/c1-17-7-16-13(18(19)20)12(17)15-6-9-5-10(14)4-8-2-3-21-11(8)9/h4-5,7,15H,2-3,6H2,1H3
InChIKeyAEDMODLYXLZREW-UHFFFAOYSA-N
XLogP2.64
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.64
H-Bond Donors ≤ 51
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

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine
CID 104703157
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-nitropyridin-2-amine
CID 104703073
3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133473855
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine
CID 104702039
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133473871
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
CID 47281852
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N-methylpyridine-3-carboxamide
CID 133473849
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine
CID 47281706
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one
CID 136976924

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine (CID 104703154) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is AEDMODLYXLZREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-17-7-16-13(18(19)20)12(17)15-6-9-5-10(14)4-8-2-3-21-11(8)9/h4-5,7,15H,2-3,6H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 353.18 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 104703154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).