(3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide

C16H13N7 — CID 90655703

IUPAC(3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C2=Nc3cc(/C(N)=N/[H])ccc3C2=[N+]=[N-])cc1
InChIInChI=1S/C16H13N7/c17-15(18)9-3-1-8(2-4-9)13-14(23-21)11-6-5-10(16(19)20)7-12(11)22-13/h1-7H,(H3,17,18)(H3,19,20)
InChIKeyJIAWQGDEVSWPGQ-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.41
Rot. Bonds3

About (3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide

(3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide (PubChem CID 90655703) has the molecular formula C16H13N7 and a molecular weight of 303.33 g/mol. Its IUPAC name is (3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide.

Molecular Properties

Compound Name(3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide
PubChem CID90655703
Molecular FormulaC16H13N7
Molecular Weight303.33 g/mol
Exact Mass303.12
IUPAC Name(3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide
SMILES[H]/N=C(\N)c1ccc(C2=Nc3cc(/C(N)=N/[H])ccc3C2=[N+]=[N-])cc1
InChIInChI=1S/C16H13N7/c17-15(18)9-3-1-8(2-4-9)13-14(23-21)11-6-5-10(16(19)20)7-12(11)22-13/h1-7H,(H3,17,18)(H3,19,20)
InChIKeyJIAWQGDEVSWPGQ-UHFFFAOYSA-N
XLogP1.41
TPSA148.50 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide?
The IUPAC name of (3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide (CID 90655703) is (3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide.
What is the SMILES notation for (3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide?
The canonical SMILES for (3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide is [H]/N=C(\N)c1ccc(C2=Nc3cc(/C(N)=N/[H])ccc3C2=[N+]=[N-])cc1.
What is the InChIKey of (3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide?
The InChIKey is JIAWQGDEVSWPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7/c17-15(18)9-3-1-8(2-4-9)13-14(23-21)11-6-5-10(16(19)20)7-12(11)22-13/h1-7H,(H3,17,18)(H3,19,20).
What are the key properties of (3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide?
(3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide has a molecular weight of 303.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(4-carbamimidoylphenyl)-3-diazoindole-6-carboximidamide is sourced from PubChem (CID 90655703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).