N-benzyl-2,6-dibromo-3-nitropyridin-4-amine

C12H9Br2N3O2 — CID 87304636

IUPACN-benzyl-2,6-dibromo-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)cc(Br)nc1Br
InChIInChI=1S/C12H9Br2N3O2/c13-10-6-9(11(17(18)19)12(14)16-10)15-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)
InChIKeyQONDDYZKZJSFPL-UHFFFAOYSA-N
MW387.03 g/mol
LogP4.13
Rot. Bonds4

About N-benzyl-2,6-dibromo-3-nitropyridin-4-amine

N-benzyl-2,6-dibromo-3-nitropyridin-4-amine (PubChem CID 87304636) has the molecular formula C12H9Br2N3O2 and a molecular weight of 387.03 g/mol. Its IUPAC name is N-benzyl-2,6-dibromo-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-benzyl-2,6-dibromo-3-nitropyridin-4-amine
PubChem CID87304636
Molecular FormulaC12H9Br2N3O2
Molecular Weight387.03 g/mol
Exact Mass384.91
IUPAC NameN-benzyl-2,6-dibromo-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)cc(Br)nc1Br
InChIInChI=1S/C12H9Br2N3O2/c13-10-6-9(11(17(18)19)12(14)16-10)15-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)
InChIKeyQONDDYZKZJSFPL-UHFFFAOYSA-N
XLogP4.13
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.03
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine
CID 22034114
N-benzyl-3-bromo-2-nitroaniline;ethane
CID 143390921
4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine
CID 72697560
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
2-[[7-(benzylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3555705
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine
CID 15574322
4-benzyl-6-bromo-3-nitropyridin-2-amine
CID 87407039
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
N-benzyl-2-methyl-4-nitroaniline
CID 2851650

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,6-dibromo-3-nitropyridin-4-amine?
The IUPAC name of N-benzyl-2,6-dibromo-3-nitropyridin-4-amine (CID 87304636) is N-benzyl-2,6-dibromo-3-nitropyridin-4-amine.
What is the SMILES notation for N-benzyl-2,6-dibromo-3-nitropyridin-4-amine?
The canonical SMILES for N-benzyl-2,6-dibromo-3-nitropyridin-4-amine is O=[N+]([O-])c1c(NCc2ccccc2)cc(Br)nc1Br.
What is the InChIKey of N-benzyl-2,6-dibromo-3-nitropyridin-4-amine?
The InChIKey is QONDDYZKZJSFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3O2/c13-10-6-9(11(17(18)19)12(14)16-10)15-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16).
What are the key properties of N-benzyl-2,6-dibromo-3-nitropyridin-4-amine?
N-benzyl-2,6-dibromo-3-nitropyridin-4-amine has a molecular weight of 387.03 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,6-dibromo-3-nitropyridin-4-amine is sourced from PubChem (CID 87304636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).