1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid

C11H16N4O4 — CID 61289902

IUPAC1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1NC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H16N4O4/c1-14-7-12-8(15(18)19)9(14)13-11(10(16)17)5-3-2-4-6-11/h7,13H,2-6H2,1H3,(H,16,17)
InChIKeySQAFNNLOMVGHGN-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.53
Rot. Bonds4

About 1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid

1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 61289902) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID61289902
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1NC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H16N4O4/c1-14-7-12-8(15(18)19)9(14)13-11(10(16)17)5-3-2-4-6-11/h7,13H,2-6H2,1H3,(H,16,17)
InChIKeySQAFNNLOMVGHGN-UHFFFAOYSA-N
XLogP1.53
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid (CID 61289902) is 1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid is Cn1cnc([N+](=O)[O-])c1NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is SQAFNNLOMVGHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-14-7-12-8(15(18)19)9(14)13-11(10(16)17)5-3-2-4-6-11/h7,13H,2-6H2,1H3,(H,16,17).
What are the key properties of 1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61289902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).