4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C15H20N2O4 — CID 5057635

IUPAC4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c18-15(19)12-7-5-11(6-8-12)9-16-10-13-3-1-2-4-14(13)17(20)21/h1-4,11-12,16H,5-10H2,(H,18,19)
InChIKeyMGZUORCZDGTMJY-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.58
Rot. Bonds6

About 4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 5057635) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID5057635
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c18-15(19)12-7-5-11(6-8-12)9-16-10-13-3-1-2-4-14(13)17(20)21/h1-4,11-12,16H,5-10H2,(H,18,19)
InChIKeyMGZUORCZDGTMJY-UHFFFAOYSA-N
XLogP2.58
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663
4-[2-(2-nitrophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 63064027
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
4-[2-(2-nitrophenyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122003940
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
2-[(2-nitrophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099902
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693
(2-nitrophenyl)methylcarbamic acid
CID 18621803
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79529921
N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126967

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 5057635) is 4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MGZUORCZDGTMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-15(19)12-7-5-11(6-8-12)9-16-10-13-3-1-2-4-14(13)17(20)21/h1-4,11-12,16H,5-10H2,(H,18,19).
What are the key properties of 4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 5057635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).