(5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine

C9H13N9 — CID 25214415

IUPAC(5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine
SMILES[N-]=[N+]=NC[C@@H]1Cc2nc(N)[nH]c2C[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C9H13N9/c10-9-15-7-1-5(3-13-17-11)6(4-14-18-12)2-8(7)16-9/h5-6H,1-4H2,(H3,10,15,16)/t5-,6-/m0/s1
InChIKeyKMDNANRTVUMYID-WDSKDSINSA-N
MW247.27 g/mol
LogP1.94
Rot. Bonds4

About (5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine

(5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine (PubChem CID 25214415) has the molecular formula C9H13N9 and a molecular weight of 247.27 g/mol. Its IUPAC name is (5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name(5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine
PubChem CID25214415
Molecular FormulaC9H13N9
Molecular Weight247.27 g/mol
Exact Mass247.13
IUPAC Name(5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine
SMILES[N-]=[N+]=NC[C@@H]1Cc2nc(N)[nH]c2C[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C9H13N9/c10-9-15-7-1-5(3-13-17-11)6(4-14-18-12)2-8(7)16-9/h5-6H,1-4H2,(H3,10,15,16)/t5-,6-/m0/s1
InChIKeyKMDNANRTVUMYID-WDSKDSINSA-N
XLogP1.94
TPSA152.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine?
The IUPAC name of (5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine (CID 25214415) is (5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine.
What is the SMILES notation for (5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine?
The canonical SMILES for (5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine is [N-]=[N+]=NC[C@@H]1Cc2nc(N)[nH]c2C[C@H]1CN=[N+]=[N-].
What is the InChIKey of (5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine?
The InChIKey is KMDNANRTVUMYID-WDSKDSINSA-N. The full InChI is InChI=1S/C9H13N9/c10-9-15-7-1-5(3-13-17-11)6(4-14-18-12)2-8(7)16-9/h5-6H,1-4H2,(H3,10,15,16)/t5-,6-/m0/s1.
What are the key properties of (5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine?
(5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine has a molecular weight of 247.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5,6-bis(azidomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine is sourced from PubChem (CID 25214415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).