cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol

C12H16N2O4 — CID 99857886

IUPACcis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol
SMILESCOc1cc(N[C@@H]2CCC[C@@H]2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-18-12-7-8(5-6-10(12)14(16)17)13-9-3-2-4-11(9)15/h5-7,9,11,13,15H,2-4H2,1H3/t9-,11+/m1/s1
InChIKeyBKCHQLGZLCAUTH-KOLCDFICSA-N
MW252.27 g/mol
LogP1.93
Rot. Bonds4

About cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol

cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol (PubChem CID 99857886) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol
PubChem CID99857886
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namecis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol
SMILESCOc1cc(N[C@@H]2CCC[C@@H]2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-18-12-7-8(5-6-10(12)14(16)17)13-9-3-2-4-11(9)15/h5-7,9,11,13,15H,2-4H2,1H3/t9-,11+/m1/s1
InChIKeyBKCHQLGZLCAUTH-KOLCDFICSA-N
XLogP1.93
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.93
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

trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
trans-(1S,2S)-2-[4-nitro-3-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 133495358
2-(4-bromo-3-methoxyanilino)cyclohexan-1-ol
CID 82868019
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
3,4-dimethoxy-N-[(1S,2S)-2-nitrocyclohexyl]aniline
CID 132916970
trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol
CID 102730861
N-(3-methoxy-4-nitrophenyl)-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 133319923
N-(2-bromocyclopentyl)-3-methoxy-4-nitrobenzamide
CID 104783556
N-(2-aminocyclopentyl)-3-methoxy-4-nitrobenzamide
CID 104783797
N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
CID 63669905
trans-(1R,2R)-2-(3,4-dimethylanilino)cyclopentan-1-ol
CID 102732999

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol?
The IUPAC name of cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol (CID 99857886) is cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol is COc1cc(N[C@@H]2CCC[C@@H]2O)ccc1[N+](=O)[O-].
What is the InChIKey of cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol?
The InChIKey is BKCHQLGZLCAUTH-KOLCDFICSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-12-7-8(5-6-10(12)14(16)17)13-9-3-2-4-11(9)15/h5-7,9,11,13,15H,2-4H2,1H3/t9-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol?
cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol has a molecular weight of 252.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol is sourced from PubChem (CID 99857886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).