5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline

C12H15BrN2O3 — CID 103853707

IUPAC5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline
SMILESC=CCCOCCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-2-3-7-18-8-6-14-11-9-10(13)4-5-12(11)15(16)17/h2,4-5,9,14H,1,3,6-8H2
InChIKeyJHOUNDBVXDSTPN-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.36
Rot. Bonds8

About 5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline

5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline (PubChem CID 103853707) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline
PubChem CID103853707
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline
SMILESC=CCCOCCNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-2-3-7-18-8-6-14-11-9-10(13)4-5-12(11)15(16)17/h2,4-5,9,14H,1,3,6-8H2
InChIKeyJHOUNDBVXDSTPN-UHFFFAOYSA-N
XLogP3.36
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine
CID 103859207
N-(2-but-3-enoxyethyl)-4,5-dimethoxy-2-nitroaniline
CID 106404833
4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
CID 106405179
4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
CID 103853769
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263323
5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline
CID 133389019
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
CID 135259095
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
5-bromo-2-nitro-N-(2-piperidin-4-yloxyethyl)aniline
CID 65343067
2-(5-bromo-2-nitroanilino)ethanesulfonamide
CID 65341959
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline?
The IUPAC name of 5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline (CID 103853707) is 5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline is C=CCCOCCNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline?
The InChIKey is JHOUNDBVXDSTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-3-7-18-8-6-14-11-9-10(13)4-5-12(11)15(16)17/h2,4-5,9,14H,1,3,6-8H2.
What are the key properties of 5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline?
5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline has a molecular weight of 315.17 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-but-3-enoxyethyl)-2-nitroaniline is sourced from PubChem (CID 103853707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).