butyl N-(4-methoxy-2-nitrophenyl)carbamate

C12H16N2O5 — CID 2790149

IUPACbutyl N-(4-methoxy-2-nitrophenyl)carbamate
SMILESCCCCOC(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-3-4-7-19-12(15)13-10-6-5-9(18-2)8-11(10)14(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,13,15)
InChIKeyQJKNHTUOQNFKJV-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.95
Rot. Bonds6

About butyl N-(4-methoxy-2-nitrophenyl)carbamate

butyl N-(4-methoxy-2-nitrophenyl)carbamate (PubChem CID 2790149) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is butyl N-(4-methoxy-2-nitrophenyl)carbamate.

Molecular Properties

Compound Namebutyl N-(4-methoxy-2-nitrophenyl)carbamate
PubChem CID2790149
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Namebutyl N-(4-methoxy-2-nitrophenyl)carbamate
SMILESCCCCOC(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-3-4-7-19-12(15)13-10-6-5-9(18-2)8-11(10)14(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,13,15)
InChIKeyQJKNHTUOQNFKJV-UHFFFAOYSA-N
XLogP2.95
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl N-(4-methoxy-2-nitrophenyl)carbamate?
The IUPAC name of butyl N-(4-methoxy-2-nitrophenyl)carbamate (CID 2790149) is butyl N-(4-methoxy-2-nitrophenyl)carbamate.
What is the SMILES notation for butyl N-(4-methoxy-2-nitrophenyl)carbamate?
The canonical SMILES for butyl N-(4-methoxy-2-nitrophenyl)carbamate is CCCCOC(=O)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of butyl N-(4-methoxy-2-nitrophenyl)carbamate?
The InChIKey is QJKNHTUOQNFKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-4-7-19-12(15)13-10-6-5-9(18-2)8-11(10)14(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,13,15).
What are the key properties of butyl N-(4-methoxy-2-nitrophenyl)carbamate?
butyl N-(4-methoxy-2-nitrophenyl)carbamate has a molecular weight of 268.27 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(4-methoxy-2-nitrophenyl)carbamate is sourced from PubChem (CID 2790149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).