(1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol

C17H18N2O5 — CID 133448075

IUPAC(1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
SMILESCOc1cc(N[C@H]2c3ccccc3C[C@H]2O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H18N2O5/c1-23-15-8-12(13(19(21)22)9-16(15)24-2)18-17-11-6-4-3-5-10(11)7-14(17)20/h3-6,8-9,14,17-18,20H,7H2,1-2H3/t14-,17+/m1/s1
InChIKeyBLBYYXNYSUPTFS-PBHICJAKSA-N
MW330.34 g/mol
LogP2.68
Rot. Bonds5

About (1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol

(1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol (PubChem CID 133448075) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
PubChem CID133448075
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
SMILESCOc1cc(N[C@H]2c3ccccc3C[C@H]2O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H18N2O5/c1-23-15-8-12(13(19(21)22)9-16(15)24-2)18-17-11-6-4-3-5-10(11)7-14(17)20/h3-6,8-9,14,17-18,20H,7H2,1-2H3/t14-,17+/m1/s1
InChIKeyBLBYYXNYSUPTFS-PBHICJAKSA-N
XLogP2.68
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(3-ethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133469858
N-(2,4-dimethylphenyl)-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-nitrobenzenesulfonamide
CID 52736259
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylurea
CID 110446745
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide
CID 110906535
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methyl-4-nitrobenzamide
CID 78893635
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline
CID 60816014
[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol
CID 106361972
N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine
CID 83004062
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
(1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 111440129

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol (CID 133448075) is (1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol is COc1cc(N[C@H]2c3ccccc3C[C@H]2O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol?
The InChIKey is BLBYYXNYSUPTFS-PBHICJAKSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-23-15-8-12(13(19(21)22)9-16(15)24-2)18-17-11-6-4-3-5-10(11)7-14(17)20/h3-6,8-9,14,17-18,20H,7H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of (1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol?
(1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol has a molecular weight of 330.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 133448075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).