2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide

C7H12N2O3 — CID 87407886

IUPAC2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide
SMILESCC(C)(C)C(=O)N/C=C\[N+](=O)[O-]
InChIInChI=1S/C7H12N2O3/c1-7(2,3)6(10)8-4-5-9(11)12/h4-5H,1-3H3,(H,8,10)/b5-4-
InChIKeyCREBIYITUBYYMQ-PLNGDYQASA-N
MW172.18 g/mol
LogP0.90
Rot. Bonds2

About 2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide

2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide (PubChem CID 87407886) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide
PubChem CID87407886
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide
SMILESCC(C)(C)C(=O)N/C=C\[N+](=O)[O-]
InChIInChI=1S/C7H12N2O3/c1-7(2,3)6(10)8-4-5-9(11)12/h4-5H,1-3H3,(H,8,10)/b5-4-
InChIKeyCREBIYITUBYYMQ-PLNGDYQASA-N
XLogP0.90
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.90
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 2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide (CID 87407886) is 2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide is CC(C)(C)C(=O)N/C=C\[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide?
The InChIKey is CREBIYITUBYYMQ-PLNGDYQASA-N. The full InChI is InChI=1S/C7H12N2O3/c1-7(2,3)6(10)8-4-5-9(11)12/h4-5H,1-3H3,(H,8,10)/b5-4-.
What are the key properties of 2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide?
2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide has a molecular weight of 172.18 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide is sourced from PubChem (CID 87407886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).