5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile

C13H10BrN5O2 — CID 82698059

IUPAC5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1cc(NN)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN5O2/c14-9-1-2-13(8(3-9)7-15)17-10-4-11(18-16)6-12(5-10)19(20)21/h1-6,17-18H,16H2
InChIKeyDZSYZUGBHPHCDL-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.26
Rot. Bonds4

About 5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile

5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile (PubChem CID 82698059) has the molecular formula C13H10BrN5O2 and a molecular weight of 348.16 g/mol. Its IUPAC name is 5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile
PubChem CID82698059
Molecular FormulaC13H10BrN5O2
Molecular Weight348.16 g/mol
Exact Mass347.00
IUPAC Name5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1cc(NN)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN5O2/c14-9-1-2-13(8(3-9)7-15)17-10-4-11(18-16)6-12(5-10)19(20)21/h1-6,17-18H,16H2
InChIKeyDZSYZUGBHPHCDL-UHFFFAOYSA-N
XLogP3.26
TPSA117.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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5-bromo-N-(3-hydrazinyl-5-nitrophenyl)-2-iodoaniline
CID 114261782
2-(4-bromoanilino)-5-nitrobenzonitrile
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2-fluoro-6-(3-hydrazinyl-5-nitroanilino)benzonitrile
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CID 80759918
2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82713499
3-amino-5-(4-bromo-2-cyanoanilino)benzenesulfonamide
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2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
CID 115501207
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline
CID 80914442
3-bromo-4-chloro-N-(3-hydrazinyl-5-nitrophenyl)aniline
CID 80928854

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile?
The IUPAC name of 5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile (CID 82698059) is 5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile?
The canonical SMILES for 5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile is N#Cc1cc(Br)ccc1Nc1cc(NN)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile?
The InChIKey is DZSYZUGBHPHCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O2/c14-9-1-2-13(8(3-9)7-15)17-10-4-11(18-16)6-12(5-10)19(20)21/h1-6,17-18H,16H2.
What are the key properties of 5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile?
5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile has a molecular weight of 348.16 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile is sourced from PubChem (CID 82698059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).