(1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol

C16H15ClN2O3 — CID 111440129

IUPAC(1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESO=[N+]([O-])c1ccc(Cl)cc1CN[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C16H15ClN2O3/c17-12-5-6-14(19(21)22)11(7-12)9-18-16-13-4-2-1-3-10(13)8-15(16)20/h1-7,15-16,18,20H,8-9H2/t15-,16+/m0/s1
InChIKeySCDBEFFIQHRMHL-JKSUJKDBSA-N
MW318.76 g/mol
LogP3.00
Rot. Bonds4

About (1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 111440129) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is (1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
PubChem CID111440129
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name(1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESO=[N+]([O-])c1ccc(Cl)cc1CN[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C16H15ClN2O3/c17-12-5-6-14(19(21)22)11(7-12)9-18-16-13-4-2-1-3-10(13)8-15(16)20/h1-7,15-16,18,20H,8-9H2/t15-,16+/m0/s1
InChIKeySCDBEFFIQHRMHL-JKSUJKDBSA-N
XLogP3.00
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-chloro-2-[(5-chloro-2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 79555363
1-(2,6-dichloro-4-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133442202
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide
CID 110906535
N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527984
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103580888
N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 78998853
(1S,2R)-1-(4,5-dimethoxy-2-nitroanilino)-2,3-dihydro-1H-inden-2-ol
CID 133448075

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol (CID 111440129) is (1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol is O=[N+]([O-])c1ccc(Cl)cc1CN[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of (1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is SCDBEFFIQHRMHL-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c17-12-5-6-14(19(21)22)11(7-12)9-18-16-13-4-2-1-3-10(13)8-15(16)20/h1-7,15-16,18,20H,8-9H2/t15-,16+/m0/s1.
What are the key properties of (1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 318.76 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(5-chloro-2-nitrophenyl)methylamino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 111440129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).