N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide

C17H15NO3 — CID 124625638

IUPACN-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide
SMILESO=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21)c1cccc(O)c1O
InChIInChI=1S/C17H15NO3/c19-13-7-3-6-11(16(13)20)17(21)18-15-12-8-9-4-1-2-5-10(9)14(12)15/h1-7,12,14-15,19-20H,8H2,(H,18,21)/t12-,14-,15-/m1/s1
InChIKeyWHNNJRLGYFVROA-BPLDGKMQSA-N
MW281.31 g/mol
LogP2.17
Rot. Bonds2

About N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide

N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide (PubChem CID 124625638) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide
PubChem CID124625638
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC NameN-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide
SMILESO=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21)c1cccc(O)c1O
InChIInChI=1S/C17H15NO3/c19-13-7-3-6-11(16(13)20)17(21)18-15-12-8-9-4-1-2-5-10(9)14(12)15/h1-7,12,14-15,19-20H,8H2,(H,18,21)/t12-,14-,15-/m1/s1
InChIKeyWHNNJRLGYFVROA-BPLDGKMQSA-N
XLogP2.17
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide
CID 124744341
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide
CID 124846643
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(methylamino)acetamide
CID 119822552
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide
CID 98556741
4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid
CID 129469957
N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 154867397
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119822559
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-4-(methylamino)butanamide;hydrochloride
CID 119822539
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-7-aminoheptanamide;hydrochloride
CID 119822531
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-nitrophenyl)acetamide
CID 122137963
2,3-dihydroxy-N-(4-hydroxycyclohexyl)benzamide
CID 104966719
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-amino-2-phenylpropanamide
CID 120594461

Frequently Asked Questions

What is the IUPAC name of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide (CID 124625638) is N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide is O=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21)c1cccc(O)c1O.
What is the InChIKey of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide?
The InChIKey is WHNNJRLGYFVROA-BPLDGKMQSA-N. The full InChI is InChI=1S/C17H15NO3/c19-13-7-3-6-11(16(13)20)17(21)18-15-12-8-9-4-1-2-5-10(9)14(12)15/h1-7,12,14-15,19-20H,8H2,(H,18,21)/t12-,14-,15-/m1/s1.
What are the key properties of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide?
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide has a molecular weight of 281.31 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 124625638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).