2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate

C16H20N2O2 — CID 6926116

IUPAC2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate
SMILESC[C@]12CCCC[C@@H]1c1ccccc1/C(=[NH+]/CC(=O)[O-])N2
InChIInChI=1S/C16H20N2O2/c1-16-9-5-4-8-13(16)11-6-2-3-7-12(11)15(18-16)17-10-14(19)20/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,17,18)(H,19,20)/t13-,16+/m1/s1
InChIKeyWULCKMSMQDDXRS-CJNGLKHVSA-N
MW272.35 g/mol
LogP-0.72
Rot. Bonds2

About 2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate

2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate (PubChem CID 6926116) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate.

Molecular Properties

Compound Name2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate
PubChem CID6926116
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate
SMILESC[C@]12CCCC[C@@H]1c1ccccc1/C(=[NH+]/CC(=O)[O-])N2
InChIInChI=1S/C16H20N2O2/c1-16-9-5-4-8-13(16)11-6-2-3-7-12(11)15(18-16)17-10-14(19)20/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,17,18)(H,19,20)/t13-,16+/m1/s1
InChIKeyWULCKMSMQDDXRS-CJNGLKHVSA-N
XLogP-0.72
TPSA66.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one
CID 706828
(4aR,12cR)-4a-methyl-1,2,3,4,5,12c-hexahydrobenzo[k]phenanthridin-6-one
CID 706826
2-[(1S)-2,2-dimethylcyclohexyl]aniline
CID 125449178
2-[(1R)-2,2-dimethylcyclohexyl]aniline
CID 125449181
ethyl (2Z)-2-(4a,7,10-trimethyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene)acetate
CID 5293291
ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate
CID 135822773
8b-methyl-2,3,4,4a-tetrahydro-1H-biphenylene
CID 54289417
biphenylene;propan-2-one
CID 174440223
2-(9H-fluoren-9-yl)-1-methylcyclopentan-1-ol
CID 10515771
1-oxospiro[2,4-dihydroisoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 155935307
9H-fluoren-9-ylmethyl 1-aminocyclohexane-1-carboxylate
CID 71433298
(3aR,7aS,11bR)-11b-methyl-1,2,3,4,5,6,7,7a-octahydrofluoreno[9,8a-b]pyrrole
CID 59542372

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate?
The IUPAC name of 2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate (CID 6926116) is 2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate.
What is the SMILES notation for 2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate?
The canonical SMILES for 2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate is C[C@]12CCCC[C@@H]1c1ccccc1/C(=[NH+]/CC(=O)[O-])N2.
What is the InChIKey of 2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate?
The InChIKey is WULCKMSMQDDXRS-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16-9-5-4-8-13(16)11-6-2-3-7-12(11)15(18-16)17-10-14(19)20/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,17,18)(H,19,20)/t13-,16+/m1/s1.
What are the key properties of 2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate?
2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate has a molecular weight of 272.35 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,10bR)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-ylidene]azaniumyl]acetate is sourced from PubChem (CID 6926116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).