(NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C13H14N4O — CID 98155311

IUPAC(NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO/N=C1\[C@H]2CC[C@H](C2)[C@@H]1n1nnc2ccccc21
InChIInChI=1S/C13H14N4O/c18-15-12-8-5-6-9(7-8)13(12)17-11-4-2-1-3-10(11)14-16-17/h1-4,8-9,13,18H,5-7H2/b15-12+/t8-,9+,13-/m0/s1
InChIKeyWOCIXQSQOSDECI-OMVSFJLLSA-N
MW242.28 g/mol
LogP2.23
Rot. Bonds1

About (NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

(NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 98155311) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is (NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID98155311
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name(NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO/N=C1\[C@H]2CC[C@H](C2)[C@@H]1n1nnc2ccccc21
InChIInChI=1S/C13H14N4O/c18-15-12-8-5-6-9(7-8)13(12)17-11-4-2-1-3-10(11)14-16-17/h1-4,8-9,13,18H,5-7H2/b15-12+/t8-,9+,13-/m0/s1
InChIKeyWOCIXQSQOSDECI-OMVSFJLLSA-N
XLogP2.23
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(NZ)-N-[3-(2-ethylbenzimidazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 43834615
(NZ)-N-(3-indol-1-yl-2-bicyclo[2.2.1]heptanylidene)hydroxylamine
CID 20788489
1-(8-azabicyclo[3.2.1]octan-3-yl)benzotriazole
CID 147017179
(NZ)-N-[(1S,3S,4S)-3-[benzyl(methyl)amino]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 125027526
CID 68739763
CID 68739763
(NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 125027561
1-(2-bicyclo[2.2.1]hept-2-enyl)benzotriazole
CID 175610853
(1S,2R,6S,7R)-5-(benzotriazol-1-ylmethyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene
CID 10492125
ethyl 2-(benzotriazol-1-yl)cyclohex-3-ene-1-carboxylate
CID 3710525
ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
CID 3746019
[(1R,2R)-2-(benzotriazol-1-yl)cyclohexyl]carbamic acid
CID 138597703
1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)benzotriazole
CID 132514560

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 98155311) is (NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1n1nnc2ccccc21.
What is the InChIKey of (NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is WOCIXQSQOSDECI-OMVSFJLLSA-N. The full InChI is InChI=1S/C13H14N4O/c18-15-12-8-5-6-9(7-8)13(12)17-11-4-2-1-3-10(11)14-16-17/h1-4,8-9,13,18H,5-7H2/b15-12+/t8-,9+,13-/m0/s1.
What are the key properties of (NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
(NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 242.28 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1S,3S,4R)-3-(benzotriazol-1-yl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 98155311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).