propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate

C12H16N2O4 — CID 139655382

IUPACpropan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
SMILESCC(C)OC(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-9(2)18-12(15)13-8-7-10-3-5-11(6-4-10)14(16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyXQNREGKFUBPJQK-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.27
Rot. Bonds5

About propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate

propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate (PubChem CID 139655382) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
PubChem CID139655382
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namepropan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
SMILESCC(C)OC(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-9(2)18-12(15)13-8-7-10-3-5-11(6-4-10)14(16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15)
InChIKeyXQNREGKFUBPJQK-UHFFFAOYSA-N
XLogP2.27
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.27
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'}

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Related Compounds

2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 62965783
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222
2-(methylamino)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61219292
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate
CID 13397496
(2S)-2-hydroxy-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 124504784

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate?
The IUPAC name of propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate (CID 139655382) is propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate is CC(C)OC(=O)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate?
The InChIKey is XQNREGKFUBPJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(2)18-12(15)13-8-7-10-3-5-11(6-4-10)14(16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15).
What are the key properties of propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate?
propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate has a molecular weight of 252.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 139655382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).