4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid

C17H22N2O2 — CID 9012915

IUPAC4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C2\CC[C@H]3CCCC[C@H]3C2)cc1
InChIInChI=1S/C17H22N2O2/c20-17(21)13-6-8-15(9-7-13)18-19-16-10-5-12-3-1-2-4-14(12)11-16/h6-9,12,14,18H,1-5,10-11H2,(H,20,21)/b19-16+/t12-,14+/m1/s1
InChIKeyLXDPPNRNLHNKKJ-DGJUHVGCSA-N
MW286.38 g/mol
LogP4.14
Rot. Bonds3

About 4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid (PubChem CID 9012915) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid
PubChem CID9012915
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C2\CC[C@H]3CCCC[C@H]3C2)cc1
InChIInChI=1S/C17H22N2O2/c20-17(21)13-6-8-15(9-7-13)18-19-16-10-5-12-3-1-2-4-14(12)11-16/h6-9,12,14,18H,1-5,10-11H2,(H,20,21)/b19-16+/t12-,14+/m1/s1
InChIKeyLXDPPNRNLHNKKJ-DGJUHVGCSA-N
XLogP4.14
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide
CID 9060188
N'-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-N-(4-methylphenyl)oxamide
CID 9179917
[(Z)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylideneamino]urea
CID 5358799
N-[(E)-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233208
N-[(Z)-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-propan-2-yloxybenzamide
CID 9215380
N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233201
N-[(Z)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-propan-2-yloxybenzamide
CID 9215377
4-[2-(1,3-dihydroinden-2-ylidene)hydrazinyl]benzoic acid
CID 9013359
N-[(Z)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]pyridine-3-carboxamide
CID 9059815
N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]pyridin-2-amine
CID 9121718
4-(oxidoamino)benzoic acid
CID 54746218
4-[(2E)-2-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)hydrazinyl]benzoic acid
CID 9013002

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid (CID 9012915) is 4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid is O=C(O)c1ccc(N/N=C2\CC[C@H]3CCCC[C@H]3C2)cc1.
What is the InChIKey of 4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid?
The InChIKey is LXDPPNRNLHNKKJ-DGJUHVGCSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-17(21)13-6-8-15(9-7-13)18-19-16-10-5-12-3-1-2-4-14(12)11-16/h6-9,12,14,18H,1-5,10-11H2,(H,20,21)/b19-16+/t12-,14+/m1/s1.
What are the key properties of 4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid has a molecular weight of 286.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 9012915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).