4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile

C12H7Br2N3O3 — CID 78965483

IUPAC4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)c(Br)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7Br2N3O3/c13-9-4-8(20-12(9)14)6-16-10-2-1-7(5-15)3-11(10)17(18)19/h1-4,16H,6H2
InChIKeyYTJMRNRCHHPPFY-UHFFFAOYSA-N
MW401.01 g/mol
LogP4.20
Rot. Bonds4

About 4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile

4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile (PubChem CID 78965483) has the molecular formula C12H7Br2N3O3 and a molecular weight of 401.01 g/mol. Its IUPAC name is 4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile
PubChem CID78965483
Molecular FormulaC12H7Br2N3O3
Molecular Weight401.01 g/mol
Exact Mass398.89
IUPAC Name4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)c(Br)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H7Br2N3O3/c13-9-4-8(20-12(9)14)6-16-10-2-1-7(5-15)3-11(10)17(18)19/h1-4,16H,6H2
InChIKeyYTJMRNRCHHPPFY-UHFFFAOYSA-N
XLogP4.20
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.01
LogP ≤ 54.20
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-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477611
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088
N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline
CID 112557580
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile
CID 78965249
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 79428041
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile (CID 78965483) is 4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile is N#Cc1ccc(NCc2cc(Br)c(Br)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile?
The InChIKey is YTJMRNRCHHPPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2N3O3/c13-9-4-8(20-12(9)14)6-16-10-2-1-7(5-15)3-11(10)17(18)19/h1-4,16H,6H2.
What are the key properties of 4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile?
4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile has a molecular weight of 401.01 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 78965483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).