2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol

C13H17N3O5 — CID 102636088

IUPAC2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
SMILESCN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCCC1O
InChIInChI=1S/C13H17N3O5/c1-14(11-4-2-3-5-13(11)17)10-7-6-9(15(18)19)8-12(10)16(20)21/h6-8,11,13,17H,2-5H2,1H3
InChIKeyJDFREZICEQMOTF-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.24
Rot. Bonds4

About 2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol

2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol (PubChem CID 102636088) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol.

Molecular Properties

Compound Name2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
PubChem CID102636088
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol
SMILESCN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCCC1O
InChIInChI=1S/C13H17N3O5/c1-14(11-4-2-3-5-13(11)17)10-7-6-9(15(18)19)8-12(10)16(20)21/h6-8,11,13,17H,2-5H2,1H3
InChIKeyJDFREZICEQMOTF-UHFFFAOYSA-N
XLogP2.24
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 86801776
2-(N,5-dimethyl-2-nitroanilino)cyclohexan-1-ol
CID 102635912
N-cyclohexyl-N-ethyl-2,4-dinitroaniline
CID 9282678
N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline
CID 66081514
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
6-[(2-hydroxycyclohexyl)-methylamino]-5-nitropyridine-3-carboxylic acid
CID 102632500
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
CID 102636666
2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol
CID 103519756

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol?
The IUPAC name of 2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol (CID 102636088) is 2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol.
What is the SMILES notation for 2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol?
The canonical SMILES for 2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol is CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1CCCCC1O.
What is the InChIKey of 2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol?
The InChIKey is JDFREZICEQMOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-14(11-4-2-3-5-13(11)17)10-7-6-9(15(18)19)8-12(10)16(20)21/h6-8,11,13,17H,2-5H2,1H3.
What are the key properties of 2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol?
2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol has a molecular weight of 295.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-2,4-dinitroanilino)cyclohexan-1-ol is sourced from PubChem (CID 102636088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).