2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol

C13H19N3O3 — CID 175318205

IUPAC2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol
SMILESNC1CCCCC1(N)Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H19N3O3/c14-12-3-1-2-6-13(12,15)8-9-7-10(16(18)19)4-5-11(9)17/h4-5,7,12,17H,1-3,6,8,14-15H2
InChIKeyMEUSIEPCKPMHIW-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.44
Rot. Bonds3

About 2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol

2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol (PubChem CID 175318205) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol
PubChem CID175318205
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol
SMILESNC1CCCCC1(N)Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H19N3O3/c14-12-3-1-2-6-13(12,15)8-9-7-10(16(18)19)4-5-11(9)17/h4-5,7,12,17H,1-3,6,8,14-15H2
InChIKeyMEUSIEPCKPMHIW-UHFFFAOYSA-N
XLogP1.44
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
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 2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol?
The IUPAC name of 2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol (CID 175318205) is 2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol is NC1CCCCC1(N)Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol?
The InChIKey is MEUSIEPCKPMHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c14-12-3-1-2-6-13(12,15)8-9-7-10(16(18)19)4-5-11(9)17/h4-5,7,12,17H,1-3,6,8,14-15H2.
What are the key properties of 2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol?
2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol has a molecular weight of 265.31 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-diaminocyclohexyl)methyl]-4-nitrophenol is sourced from PubChem (CID 175318205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).