3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline

C13H13BrN4O2 — CID 80914442

IUPAC3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline
SMILESCc1ccc(Nc2cc(NN)cc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C13H13BrN4O2/c1-8-2-3-9(7-13(8)14)16-10-4-11(17-15)6-12(5-10)18(19)20/h2-7,16-17H,15H2,1H3
InChIKeyNWNXUHPPUIAHKA-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.69
Rot. Bonds4

About 3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline

3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline (PubChem CID 80914442) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline
PubChem CID80914442
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline
SMILESCc1ccc(Nc2cc(NN)cc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C13H13BrN4O2/c1-8-2-3-9(7-13(8)14)16-10-4-11(17-15)6-12(5-10)18(19)20/h2-7,16-17H,15H2,1H3
InChIKeyNWNXUHPPUIAHKA-UHFFFAOYSA-N
XLogP3.69
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

3-bromo-4-chloro-N-(3-hydrazinyl-5-nitrophenyl)aniline
CID 80928854
4-bromo-N-(3-hydrazinyl-5-nitrophenyl)-2-methylaniline
CID 80919959
3,4-difluoro-N-(3-hydrazinyl-5-nitrophenyl)aniline
CID 80928323
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80729876
2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
CID 115501207
5-bromo-N-(3-hydrazinyl-5-nitrophenyl)-2-iodoaniline
CID 114261782
5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile
CID 82698059
N-(3-bromo-4-methylphenyl)-4-nitrobenzenesulfonamide;ethane
CID 156650694
3-hydrazinyl-5-nitro-N-propan-2-ylaniline
CID 80932452
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
CID 80751738
4-N-(3-bromo-4-methylphenyl)-1-N-methylbenzene-1,4-diamine
CID 117027243

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline?
The IUPAC name of 3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline (CID 80914442) is 3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline.
What is the SMILES notation for 3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline?
The canonical SMILES for 3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline is Cc1ccc(Nc2cc(NN)cc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of 3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline?
The InChIKey is NWNXUHPPUIAHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-8-2-3-9(7-13(8)14)16-10-4-11(17-15)6-12(5-10)18(19)20/h2-7,16-17H,15H2,1H3.
What are the key properties of 3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline?
3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline has a molecular weight of 337.18 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline is sourced from PubChem (CID 80914442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).