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

C14H12BrN3O3 — CID 104703157

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccnc(NCc2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C14H12BrN3O3/c15-11-5-9-2-4-21-14(9)10(6-11)8-17-13-7-12(18(19)20)1-3-16-13/h1,3,5-7H,2,4,8H2,(H,16,17)
InChIKeyFAKLIBXSWDABLT-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.30
Rot. Bonds4

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

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine (PubChem CID 104703157) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine
PubChem CID104703157
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccnc(NCc2cc(Br)cc3c2OCC3)c1
InChIInChI=1S/C14H12BrN3O3/c15-11-5-9-2-4-21-14(9)10(6-11)8-17-13-7-12(18(19)20)1-3-16-13/h1,3,5-7H,2,4,8H2,(H,16,17)
InChIKeyFAKLIBXSWDABLT-UHFFFAOYSA-N
XLogP3.30
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.30
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

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-nitropyridin-2-amine
CID 104703073
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine
CID 104703154
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one
CID 136976924
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
CID 104703145
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133473871
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine
CID 104703596
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-ethoxypyridin-2-amine
CID 104703116
5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]pyridine-2-carboxylic acid
CID 104703042
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N-methylpyridine-3-carboxamide
CID 133473849

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine (CID 104703157) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine is O=[N+]([O-])c1ccnc(NCc2cc(Br)cc3c2OCC3)c1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine?
The InChIKey is FAKLIBXSWDABLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-11-5-9-2-4-21-14(9)10(6-11)8-17-13-7-12(18(19)20)1-3-16-13/h1,3,5-7H,2,4,8H2,(H,16,17).
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine has a molecular weight of 350.17 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-nitropyridin-2-amine is sourced from PubChem (CID 104703157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).