(1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol

C17H18N2O4 — CID 133469858

IUPAC(1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
SMILESCCOc1cccc(N[C@H]2c3ccccc3C[C@H]2O)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-2-23-15-9-5-8-13(17(15)19(21)22)18-16-12-7-4-3-6-11(12)10-14(16)20/h3-9,14,16,18,20H,2,10H2,1H3/t14-,16+/m1/s1
InChIKeyYPHMWDQMCKDTKQ-ZBFHGGJFSA-N
MW314.34 g/mol
LogP3.06
Rot. Bonds5

About (1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol

(1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol (PubChem CID 133469858) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
PubChem CID133469858
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
SMILESCCOc1cccc(N[C@H]2c3ccccc3C[C@H]2O)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-2-23-15-9-5-8-13(17(15)19(21)22)18-16-12-7-4-3-6-11(12)10-14(16)20/h3-9,14,16,18,20H,2,10H2,1H3/t14-,16+/m1/s1
InChIKeyYPHMWDQMCKDTKQ-ZBFHGGJFSA-N
XLogP3.06
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133448075
2-[2-(3-ethoxy-2-nitroanilino)cyclopentyl]ethanol
CID 133496156
1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
CID 104695477
3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol
CID 106350546
2-(3-ethoxy-2-nitroanilino)butanoic acid
CID 113392860
1-(dimethylamino)-3-(3-ethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 104695638
3-(2-ethoxyphenyl)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide
CID 110903509
1-(2-ethoxy-4-methylphenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110908005
3-(3-ethoxy-2-nitroanilino)pentan-1-ol
CID 104695527
2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104695647
1-(2,6-dichloro-4-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133442202
1-ethoxy-3-iodo-2-nitrobenzene
CID 135336837

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol (CID 133469858) is (1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol is CCOc1cccc(N[C@H]2c3ccccc3C[C@H]2O)c1[N+](=O)[O-].
What is the InChIKey of (1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol?
The InChIKey is YPHMWDQMCKDTKQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-23-15-9-5-8-13(17(15)19(21)22)18-16-12-7-4-3-6-11(12)10-14(16)20/h3-9,14,16,18,20H,2,10H2,1H3/t14-,16+/m1/s1.
What are the key properties of (1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol?
(1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol has a molecular weight of 314.34 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 133469858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).