2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid

C14H16N2O5 — CID 115912316

IUPAC2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C2C(C(=O)O)C2(C)C)c1
InChIInChI=1S/C14H16N2O5/c1-7-4-5-9(16(20)21)8(6-7)15-12(17)10-11(13(18)19)14(10,2)3/h4-6,10-11H,1-3H3,(H,15,17)(H,18,19)
InChIKeyJOAJSBIIMQEQIP-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.20
Rot. Bonds4

About 2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 115912316) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID115912316
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C2C(C(=O)O)C2(C)C)c1
InChIInChI=1S/C14H16N2O5/c1-7-4-5-9(16(20)21)8(6-7)15-12(17)10-11(13(18)19)14(10,2)3/h4-6,10-11H,1-3H3,(H,15,17)(H,18,19)
InChIKeyJOAJSBIIMQEQIP-UHFFFAOYSA-N
XLogP2.20
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 115912316) is 2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid is Cc1ccc([N+](=O)[O-])c(NC(=O)C2C(C(=O)O)C2(C)C)c1.
What is the InChIKey of 2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is JOAJSBIIMQEQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-7-4-5-9(16(20)21)8(6-7)15-12(17)10-11(13(18)19)14(10,2)3/h4-6,10-11H,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115912316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).