1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate

C14H20N2O4 — CID 139722230

IUPAC1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate
SMILESCc1cc(C(C)OC(=O)NC(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H20N2O4/c1-8(2)15-14(17)20-11(5)12-6-9(3)10(4)7-13(12)16(18)19/h6-8,11H,1-5H3,(H,15,17)
InChIKeyMSBPCWBCJTVWOX-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.41
Rot. Bonds4

About 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate

1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate (PubChem CID 139722230) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate
PubChem CID139722230
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate
SMILESCc1cc(C(C)OC(=O)NC(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H20N2O4/c1-8(2)15-14(17)20-11(5)12-6-9(3)10(4)7-13(12)16(18)19/h6-8,11H,1-5H3,(H,15,17)
InChIKeyMSBPCWBCJTVWOX-UHFFFAOYSA-N
XLogP3.41
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
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'}

Analyze 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate?
The IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate (CID 139722230) is 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate.
What is the SMILES notation for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate?
The canonical SMILES for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate is Cc1cc(C(C)OC(=O)NC(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate?
The InChIKey is MSBPCWBCJTVWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8(2)15-14(17)20-11(5)12-6-9(3)10(4)7-13(12)16(18)19/h6-8,11H,1-5H3,(H,15,17).
What are the key properties of 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate?
1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate has a molecular weight of 280.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-nitrophenyl)ethyl N-propan-2-ylcarbamate is sourced from PubChem (CID 139722230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).