N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine

C17H19Cl2N5O2 — CID 88839053

IUPACN-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine
SMILESCC1(C2CCCC2)Cc2cc(OCc3nn[nH]n3)c(Cl)c(Cl)c2C1=NO
InChIInChI=1S/C17H19Cl2N5O2/c1-17(10-4-2-3-5-10)7-9-6-11(26-8-12-20-23-24-21-12)14(18)15(19)13(9)16(17)22-25/h6,10,25H,2-5,7-8H2,1H3,(H,20,21,23,24)
InChIKeyQAFOVRZLCFOFQX-UHFFFAOYSA-N
MW396.28 g/mol
LogP4.02
Rot. Bonds4

About N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine

N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine (PubChem CID 88839053) has the molecular formula C17H19Cl2N5O2 and a molecular weight of 396.28 g/mol. Its IUPAC name is N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine
PubChem CID88839053
Molecular FormulaC17H19Cl2N5O2
Molecular Weight396.28 g/mol
Exact Mass395.09
IUPAC NameN-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine
SMILESCC1(C2CCCC2)Cc2cc(OCc3nn[nH]n3)c(Cl)c(Cl)c2C1=NO
InChIInChI=1S/C17H19Cl2N5O2/c1-17(10-4-2-3-5-10)7-9-6-11(26-8-12-20-23-24-21-12)14(18)15(19)13(9)16(17)22-25/h6,10,25H,2-5,7-8H2,1H3,(H,20,21,23,24)
InChIKeyQAFOVRZLCFOFQX-UHFFFAOYSA-N
XLogP4.02
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine?
The IUPAC name of N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine (CID 88839053) is N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine.
What is the SMILES notation for N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine?
The canonical SMILES for N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine is CC1(C2CCCC2)Cc2cc(OCc3nn[nH]n3)c(Cl)c(Cl)c2C1=NO.
What is the InChIKey of N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine?
The InChIKey is QAFOVRZLCFOFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O2/c1-17(10-4-2-3-5-10)7-9-6-11(26-8-12-20-23-24-21-12)14(18)15(19)13(9)16(17)22-25/h6,10,25H,2-5,7-8H2,1H3,(H,20,21,23,24).
What are the key properties of N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine?
N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine has a molecular weight of 396.28 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,7-dichloro-2-cyclopentyl-2-methyl-5-(2H-tetrazol-5-ylmethoxy)-3H-inden-1-ylidene]hydroxylamine is sourced from PubChem (CID 88839053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).