(NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine

C13H23NO — CID 51405756

IUPAC(NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine
SMILESCC/C(=N\O)[C@@H]1C[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C13H23NO/c1-5-11(14-15)9-8-13(4)7-6-10(9)12(13,2)3/h9-10,15H,5-8H2,1-4H3/b14-11+/t9-,10+,13-/m1/s1
InChIKeySXFVEWCGZCOGMN-IRVUEHAHSA-N
MW209.33 g/mol
LogP3.69
Rot. Bonds2

About (NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine

(NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine (PubChem CID 51405756) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine
PubChem CID51405756
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine
SMILESCC/C(=N\O)[C@@H]1C[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C13H23NO/c1-5-11(14-15)9-8-13(4)7-6-10(9)12(13,2)3/h9-10,15H,5-8H2,1-4H3/b14-11+/t9-,10+,13-/m1/s1
InChIKeySXFVEWCGZCOGMN-IRVUEHAHSA-N
XLogP3.69
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[1-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethylidene]hydroxylamine
CID 2750895
[(Z)-1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylideneamino]urea
CID 11897562
[(Z)-1-[(1R,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylideneamino]urea
CID 7324857
[(1S,2S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanol
CID 18389944
[(Z)-1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethylideneamino]urea
CID 11897566
2-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 99646802
[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 7054470
(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-methylbutanoate
CID 59503155
N-[1-[(1S,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]propylidene]hydroxylamine
CID 11887118
(1S,2R,4S)-3,3,4-trimethylbicyclo[2.2.1]heptan-2-ol
CID 129408816
(4aR,8aS)-2-ethyl-4a,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene
CID 54221269
azane;1,2,2,3-tetramethylbicyclo[2.2.1]heptane
CID 69287964

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine (CID 51405756) is (NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine is CC/C(=N\O)[C@@H]1C[C@@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine?
The InChIKey is SXFVEWCGZCOGMN-IRVUEHAHSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-11(14-15)9-8-13(4)7-6-10(9)12(13,2)3/h9-10,15H,5-8H2,1-4H3/b14-11+/t9-,10+,13-/m1/s1.
What are the key properties of (NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine?
(NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine has a molecular weight of 209.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propylidene]hydroxylamine is sourced from PubChem (CID 51405756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).