1-(nitromethyl)cyclohexane-1-carboxylic acid

C8H13NO4 — CID 56608128

IUPAC1-(nitromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C[N+](=O)[O-])CCCCC1
InChIInChI=1S/C8H13NO4/c10-7(11)8(6-9(12)13)4-2-1-3-5-8/h1-6H2,(H,10,11)
InChIKeyGJVZYWMSKYWOFN-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.30
Rot. Bonds3

About 1-(nitromethyl)cyclohexane-1-carboxylic acid

1-(nitromethyl)cyclohexane-1-carboxylic acid (PubChem CID 56608128) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 1-(nitromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(nitromethyl)cyclohexane-1-carboxylic acid
PubChem CID56608128
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name1-(nitromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C[N+](=O)[O-])CCCCC1
InChIInChI=1S/C8H13NO4/c10-7(11)8(6-9(12)13)4-2-1-3-5-8/h1-6H2,(H,10,11)
InChIKeyGJVZYWMSKYWOFN-UHFFFAOYSA-N
XLogP1.30
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(nitromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(nitromethyl)cyclohexane-1-carboxylic acid (CID 56608128) is 1-(nitromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(nitromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(nitromethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(C[N+](=O)[O-])CCCCC1.
What is the InChIKey of 1-(nitromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is GJVZYWMSKYWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c10-7(11)8(6-9(12)13)4-2-1-3-5-8/h1-6H2,(H,10,11).
What are the key properties of 1-(nitromethyl)cyclohexane-1-carboxylic acid?
1-(nitromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(nitromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56608128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).