(NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C14H14N4O3S — CID 18531704

IUPAC(NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc2nc(SC3/C(=N\O)C4CCC3C4)[nH]c2c1
InChIInChI=1S/C14H14N4O3S/c19-17-12-7-1-2-8(5-7)13(12)22-14-15-10-4-3-9(18(20)21)6-11(10)16-14/h3-4,6-8,13,19H,1-2,5H2,(H,15,16)/b17-12-
InChIKeyRSFUIKZZNBHTHD-ATVHPVEESA-N
MW318.36 g/mol
LogP3.19
Rot. Bonds3

About (NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

(NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 18531704) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is (NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID18531704
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name(NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc2nc(SC3/C(=N\O)C4CCC3C4)[nH]c2c1
InChIInChI=1S/C14H14N4O3S/c19-17-12-7-1-2-8(5-7)13(12)22-14-15-10-4-3-9(18(20)21)6-11(10)16-14/h3-4,6-8,13,19H,1-2,5H2,(H,15,16)/b17-12-
InChIKeyRSFUIKZZNBHTHD-ATVHPVEESA-N
XLogP3.19
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 18531704) is (NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is O=[N+]([O-])c1ccc2nc(SC3/C(=N\O)C4CCC3C4)[nH]c2c1.
What is the InChIKey of (NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is RSFUIKZZNBHTHD-ATVHPVEESA-N. The full InChI is InChI=1S/C14H14N4O3S/c19-17-12-7-1-2-8(5-7)13(12)22-14-15-10-4-3-9(18(20)21)6-11(10)16-14/h3-4,6-8,13,19H,1-2,5H2,(H,15,16)/b17-12-.
What are the key properties of (NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
(NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 318.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 18531704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).