[3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol

C14H17N3O — CID 139730360

IUPAC[3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol
SMILES[N-]=[N+]=NCCCC=C1CCc2ccc(CO)cc21
InChIInChI=1S/C14H17N3O/c15-17-16-8-2-1-3-12-6-7-13-5-4-11(10-18)9-14(12)13/h3-5,9,18H,1-2,6-8,10H2
InChIKeyNDWTZRVFYWOCBR-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.60
Rot. Bonds5

About [3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol

[3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol (PubChem CID 139730360) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is [3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol.

Molecular Properties

Compound Name[3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol
PubChem CID139730360
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name[3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol
SMILES[N-]=[N+]=NCCCC=C1CCc2ccc(CO)cc21
InChIInChI=1S/C14H17N3O/c15-17-16-8-2-1-3-12-6-7-13-5-4-11(10-18)9-14(12)13/h3-5,9,18H,1-2,6-8,10H2
InChIKeyNDWTZRVFYWOCBR-UHFFFAOYSA-N
XLogP3.60
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol?
The IUPAC name of [3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol (CID 139730360) is [3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol.
What is the SMILES notation for [3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol?
The canonical SMILES for [3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol is [N-]=[N+]=NCCCC=C1CCc2ccc(CO)cc21.
What is the InChIKey of [3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol?
The InChIKey is NDWTZRVFYWOCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c15-17-16-8-2-1-3-12-6-7-13-5-4-11(10-18)9-14(12)13/h3-5,9,18H,1-2,6-8,10H2.
What are the key properties of [3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol?
[3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol has a molecular weight of 243.31 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-azidobutylidene)-1,2-dihydroinden-5-yl]methanol is sourced from PubChem (CID 139730360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).