4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide

C22H20Br3N5O2 — CID 172950920

IUPAC4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide
SMILESCO/N=C(\N)c1ccc(Br)cc1.N#Cc1ccc(Br)cc1.N/C(=N\O)c1ccc(Br)cc1
InChIInChI=1S/C8H9BrN2O.C7H7BrN2O.C7H4BrN/c1-12-11-8(10)6-2-4-7(9)5-3-6;8-6-3-1-5(2-4-6)7(9)10-11;8-7-3-1-6(5-9)2-4-7/h2-5H,1H3,(H2,10,11);1-4,11H,(H2,9,10);1-4H
InChIKeyHDIZGINKUVVRDP-UHFFFAOYSA-N
MW626.15 g/mol
LogP5.58
Rot. Bonds3

About 4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide

4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide (PubChem CID 172950920) has the molecular formula C22H20Br3N5O2 and a molecular weight of 626.15 g/mol. Its IUPAC name is 4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide
PubChem CID172950920
Molecular FormulaC22H20Br3N5O2
Molecular Weight626.15 g/mol
Exact Mass622.92
IUPAC Name4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide
SMILESCO/N=C(\N)c1ccc(Br)cc1.N#Cc1ccc(Br)cc1.N/C(=N\O)c1ccc(Br)cc1
InChIInChI=1S/C8H9BrN2O.C7H7BrN2O.C7H4BrN/c1-12-11-8(10)6-2-4-7(9)5-3-6;8-6-3-1-5(2-4-6)7(9)10-11;8-7-3-1-6(5-9)2-4-7/h2-5H,1H3,(H2,10,11);1-4,11H,(H2,9,10);1-4H
InChIKeyHDIZGINKUVVRDP-UHFFFAOYSA-N
XLogP5.58
TPSA130.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.15
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide?
The IUPAC name of 4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide (CID 172950920) is 4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide?
The canonical SMILES for 4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide is CO/N=C(\N)c1ccc(Br)cc1.N#Cc1ccc(Br)cc1.N/C(=N\O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide?
The InChIKey is HDIZGINKUVVRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O.C7H7BrN2O.C7H4BrN/c1-12-11-8(10)6-2-4-7(9)5-3-6;8-6-3-1-5(2-4-6)7(9)10-11;8-7-3-1-6(5-9)2-4-7/h2-5H,1H3,(H2,10,11);1-4,11H,(H2,9,10);1-4H.
What are the key properties of 4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide?
4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide has a molecular weight of 626.15 g/mol, XLogP of 5.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzonitrile;4-bromo-N'-hydroxybenzenecarboximidamide;4-bromo-N'-methoxybenzenecarboximidamide is sourced from PubChem (CID 172950920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).