(NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine

C11H12BrNO — CID 99846566

IUPAC(NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine
SMILESO/N=C1/[C@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H](Br)[C@@H]2[C@@H]5[C@@H]14
InChIInChI=1S/C11H12BrNO/c12-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)13-14/h2-10,14H,1H2/b13-11+/t2-,3-,4-,5-,6-,7-,8+,9-,10+/m0/s1
InChIKeyFLIVZDHPXLXDIL-GTGGMNDSSA-N
MW254.13 g/mol
LogP1.97
Rot. Bonds

About (NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine

(NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine (PubChem CID 99846566) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is (NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine
PubChem CID99846566
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name(NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine
SMILESO/N=C1/[C@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H](Br)[C@@H]2[C@@H]5[C@@H]14
InChIInChI=1S/C11H12BrNO/c12-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)13-14/h2-10,14H,1H2/b13-11+/t2-,3-,4-,5-,6-,7-,8+,9-,10+/m0/s1
InChIKeyFLIVZDHPXLXDIL-GTGGMNDSSA-N
XLogP1.97
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine (CID 99846566) is (NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine is O/N=C1/[C@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H](Br)[C@@H]2[C@@H]5[C@@H]14.
What is the InChIKey of (NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine?
The InChIKey is FLIVZDHPXLXDIL-GTGGMNDSSA-N. The full InChI is InChI=1S/C11H12BrNO/c12-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)13-14/h2-10,14H,1H2/b13-11+/t2-,3-,4-,5-,6-,7-,8+,9-,10+/m0/s1.
What are the key properties of (NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine?
(NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine has a molecular weight of 254.13 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1S,2S,3S,5S,6R,7R,8S,9R,10S)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]hydroxylamine is sourced from PubChem (CID 99846566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).