4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline

C12H9Br2N3O2 — CID 79767441

IUPAC4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(Br)cn2)ccc1Br
InChIInChI=1S/C12H9Br2N3O2/c13-8-1-2-10(15-6-8)7-16-9-3-4-11(14)12(5-9)17(18)19/h1-6,16H,7H2
InChIKeyCKCMVJLBEFBBQX-UHFFFAOYSA-N
MW387.03 g/mol
LogP4.13
Rot. Bonds4

About 4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline

4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline (PubChem CID 79767441) has the molecular formula C12H9Br2N3O2 and a molecular weight of 387.03 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline
PubChem CID79767441
Molecular FormulaC12H9Br2N3O2
Molecular Weight387.03 g/mol
Exact Mass384.91
IUPAC Name4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(Br)cn2)ccc1Br
InChIInChI=1S/C12H9Br2N3O2/c13-8-1-2-10(15-6-8)7-16-9-3-4-11(14)12(5-9)17(18)19/h1-6,16H,7H2
InChIKeyCKCMVJLBEFBBQX-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 82865244
4-bromo-N-[(5-iodo-1,3-thiazol-2-yl)methyl]-3-nitroaniline
CID 112755380
4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-methoxyaniline
CID 79479390
4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile
CID 78965249
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
4-bromo-N-(furan-3-ylmethyl)-3-nitroaniline
CID 79768212
4-bromo-3-nitro-N-prop-2-ynylaniline
CID 79767607
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
3-bromo-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 82864131
3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81410959

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline (CID 79767441) is 4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline is O=[N+]([O-])c1cc(NCc2ccc(Br)cn2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline?
The InChIKey is CKCMVJLBEFBBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N3O2/c13-8-1-2-10(15-6-8)7-16-9-3-4-11(14)12(5-9)17(18)19/h1-6,16H,7H2.
What are the key properties of 4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline?
4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline 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 4-bromo-N-[(5-bromo-2-pyridinyl)methyl]-3-nitroaniline is sourced from PubChem (CID 79767441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).