3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline

C12H11BrN4O2 — CID 82865241

IUPAC3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1cnccn1
InChIInChI=1S/C12H11BrN4O2/c1-8(11-7-14-4-5-15-11)16-9-2-3-12(17(18)19)10(13)6-9/h2-8,16H,1H3
InChIKeyYPCMKQZGDAVDJH-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.32
Rot. Bonds4

About 3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline

3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline (PubChem CID 82865241) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline
PubChem CID82865241
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1cnccn1
InChIInChI=1S/C12H11BrN4O2/c1-8(11-7-14-4-5-15-11)16-9-2-3-12(17(18)19)10(13)6-9/h2-8,16H,1H3
InChIKeyYPCMKQZGDAVDJH-UHFFFAOYSA-N
XLogP3.32
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.32
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

3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106758020
3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline
CID 104653215
3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82861759
3-bromo-N-heptan-4-yl-4-nitroaniline
CID 82864207
3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine
CID 103877877
3-bromo-N-[1-(3-fluorophenyl)propyl]-4-nitroaniline
CID 114871770
3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline
CID 82863384
N-(3-bromo-4-nitrophenyl)-3-chloropyridine-4-carboxamide
CID 82864701
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
CID 82864467
N-(3-bromo-4-nitrophenyl)-3-chloro-2-methylpropanamide
CID 82864604
3-bromo-N-(1-cyclopropylpropyl)-4-nitroaniline
CID 82864937

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline?
The IUPAC name of 3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline (CID 82865241) is 3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline.
What is the SMILES notation for 3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline?
The canonical SMILES for 3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline is CC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1cnccn1.
What is the InChIKey of 3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline?
The InChIKey is YPCMKQZGDAVDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c1-8(11-7-14-4-5-15-11)16-9-2-3-12(17(18)19)10(13)6-9/h2-8,16H,1H3.
What are the key properties of 3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline?
3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline has a molecular weight of 323.15 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline is sourced from PubChem (CID 82865241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).