cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol

C15H22N2O4 — CID 96566438

IUPACcis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol
SMILESCOCc1cc([N+](=O)[O-])ccc1NC[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C15H22N2O4/c1-21-10-12-8-13(17(19)20)6-7-14(12)16-9-11-4-2-3-5-15(11)18/h6-8,11,15-16,18H,2-5,9-10H2,1H3/t11-,15+/m1/s1
InChIKeyRMJKSNBRJRABMK-ABAIWWIYSA-N
MW294.35 g/mol
LogP2.70
Rot. Bonds6

About cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol

cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol (PubChem CID 96566438) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol
PubChem CID96566438
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namecis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol
SMILESCOCc1cc([N+](=O)[O-])ccc1NC[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C15H22N2O4/c1-21-10-12-8-13(17(19)20)6-7-14(12)16-9-11-4-2-3-5-15(11)18/h6-8,11,15-16,18H,2-5,9-10H2,1H3/t11-,15+/m1/s1
InChIKeyRMJKSNBRJRABMK-ABAIWWIYSA-N
XLogP2.70
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol (CID 96566438) is cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol is COCc1cc([N+](=O)[O-])ccc1NC[C@H]1CCCC[C@@H]1O.
What is the InChIKey of cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol?
The InChIKey is RMJKSNBRJRABMK-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-21-10-12-8-13(17(19)20)6-7-14(12)16-9-11-4-2-3-5-15(11)18/h6-8,11,15-16,18H,2-5,9-10H2,1H3/t11-,15+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol?
cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol has a molecular weight of 294.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-(methoxymethyl)-4-nitroanilino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 96566438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).