(NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine

C14H14BrN3O — CID 25198539

IUPAC(NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
SMILESO/N=C1\c2cccc(Br)c2CCC1Cn1ccnc1
InChIInChI=1S/C14H14BrN3O/c15-13-3-1-2-12-11(13)5-4-10(14(12)17-19)8-18-7-6-16-9-18/h1-3,6-7,9-10,19H,4-5,8H2/b17-14-
InChIKeyKALMGKXLPIXNNW-VKAVYKQESA-N
MW320.19 g/mol
LogP3.09
Rot. Bonds2

About (NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine

(NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine (PubChem CID 25198539) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is (NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
PubChem CID25198539
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name(NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
SMILESO/N=C1\c2cccc(Br)c2CCC1Cn1ccnc1
InChIInChI=1S/C14H14BrN3O/c15-13-3-1-2-12-11(13)5-4-10(14(12)17-19)8-18-7-6-16-9-18/h1-3,6-7,9-10,19H,4-5,8H2/b17-14-
InChIKeyKALMGKXLPIXNNW-VKAVYKQESA-N
XLogP3.09
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine (CID 25198539) is (NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine is O/N=C1\c2cccc(Br)c2CCC1Cn1ccnc1.
What is the InChIKey of (NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine?
The InChIKey is KALMGKXLPIXNNW-VKAVYKQESA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-13-3-1-2-12-11(13)5-4-10(14(12)17-19)8-18-7-6-16-9-18/h1-3,6-7,9-10,19H,4-5,8H2/b17-14-.
What are the key properties of (NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine?
(NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine has a molecular weight of 320.19 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[5-bromo-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine is sourced from PubChem (CID 25198539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).