2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol

C16H23N3O6 — CID 133343989

IUPAC2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NCC2(C)CCCCC2O)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-10-11(8-20)7-12(18(22)23)14(15(10)19(24)25)17-9-16(2)6-4-3-5-13(16)21/h7,13,17,20-21H,3-6,8-9H2,1-2H3
InChIKeyAXGNKYUIAMRZMH-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.66
Rot. Bonds6

About 2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol

2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol (PubChem CID 133343989) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol
PubChem CID133343989
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NCC2(C)CCCCC2O)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-10-11(8-20)7-12(18(22)23)14(15(10)19(24)25)17-9-16(2)6-4-3-5-13(16)21/h7,13,17,20-21H,3-6,8-9H2,1-2H3
InChIKeyAXGNKYUIAMRZMH-UHFFFAOYSA-N
XLogP2.66
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol
CID 133344088
[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133308930
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133344081
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133344086
[4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133386615
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
[4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133344068
[4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol
CID 99780718
[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133332026
1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one
CID 133342332
2-amino-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 111782071
[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
CID 56800064

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol?
The IUPAC name of 2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol (CID 133343989) is 2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol.
What is the SMILES notation for 2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol?
The canonical SMILES for 2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol is Cc1c(CO)cc([N+](=O)[O-])c(NCC2(C)CCCCC2O)c1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol?
The InChIKey is AXGNKYUIAMRZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-10-11(8-20)7-12(18(22)23)14(15(10)19(24)25)17-9-16(2)6-4-3-5-13(16)21/h7,13,17,20-21H,3-6,8-9H2,1-2H3.
What are the key properties of 2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol?
2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol has a molecular weight of 353.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol is sourced from PubChem (CID 133343989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).