3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride

C21H15Br3ClN9O2 — CID 159494593

IUPAC3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride
SMILESCl.N#Cc1cc(Br)cc([N+](=O)[O-])c1.N#Cc1cc(N)cc(Br)c1.Nc1cc(Br)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C7H6BrN5.C7H3BrN2O2.C7H5BrN2.ClH/c8-5-1-4(2-6(9)3-5)7-10-12-13-11-7;8-6-1-5(4-9)2-7(3-6)10(11)12;8-6-1-5(4-9)2-7(10)3-6;/h1-3H,9H2,(H,10,11,12,13);1-3H;1-3H,10H2;1H
InChIKeyCACHDTNFPKZTFB-UHFFFAOYSA-N
MW700.58 g/mol
LogP5.77
Rot. Bonds2

About 3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride

3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride (PubChem CID 159494593) has the molecular formula C21H15Br3ClN9O2 and a molecular weight of 700.58 g/mol. Its IUPAC name is 3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride.

Molecular Properties

Compound Name3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride
PubChem CID159494593
Molecular FormulaC21H15Br3ClN9O2
Molecular Weight700.58 g/mol
Exact Mass696.86
IUPAC Name3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride
SMILESCl.N#Cc1cc(Br)cc([N+](=O)[O-])c1.N#Cc1cc(N)cc(Br)c1.Nc1cc(Br)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C7H6BrN5.C7H3BrN2O2.C7H5BrN2.ClH/c8-5-1-4(2-6(9)3-5)7-10-12-13-11-7;8-6-1-5(4-9)2-7(3-6)10(11)12;8-6-1-5(4-9)2-7(10)3-6;/h1-3H,9H2,(H,10,11,12,13);1-3H;1-3H,10H2;1H
InChIKeyCACHDTNFPKZTFB-UHFFFAOYSA-N
XLogP5.77
TPSA197.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.58
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride?
The IUPAC name of 3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride (CID 159494593) is 3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride.
What is the SMILES notation for 3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride?
The canonical SMILES for 3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride is Cl.N#Cc1cc(Br)cc([N+](=O)[O-])c1.N#Cc1cc(N)cc(Br)c1.Nc1cc(Br)cc(-c2nn[nH]n2)c1.
What is the InChIKey of 3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride?
The InChIKey is CACHDTNFPKZTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN5.C7H3BrN2O2.C7H5BrN2.ClH/c8-5-1-4(2-6(9)3-5)7-10-12-13-11-7;8-6-1-5(4-9)2-7(3-6)10(11)12;8-6-1-5(4-9)2-7(10)3-6;/h1-3H,9H2,(H,10,11,12,13);1-3H;1-3H,10H2;1H.
What are the key properties of 3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride?
3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride has a molecular weight of 700.58 g/mol, XLogP of 5.77, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromobenzonitrile;3-bromo-5-nitrobenzonitrile;3-bromo-5-(2H-tetrazol-5-yl)aniline;hydrochloride is sourced from PubChem (CID 159494593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).