ethyl N-(4-chloro-2-nitrophenyl)carbamate

C9H9ClN2O4 — CID 2790328

IUPACethyl N-(4-chloro-2-nitrophenyl)carbamate
SMILESCCOC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O4/c1-2-16-9(13)11-7-4-3-6(10)5-8(7)12(14)15/h3-5H,2H2,1H3,(H,11,13)
InChIKeyLPFZHMHGCBYDEJ-UHFFFAOYSA-N
MW244.63 g/mol
LogP2.82
Rot. Bonds3

About ethyl N-(4-chloro-2-nitrophenyl)carbamate

ethyl N-(4-chloro-2-nitrophenyl)carbamate (PubChem CID 2790328) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is ethyl N-(4-chloro-2-nitrophenyl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-chloro-2-nitrophenyl)carbamate
PubChem CID2790328
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Nameethyl N-(4-chloro-2-nitrophenyl)carbamate
SMILESCCOC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O4/c1-2-16-9(13)11-7-4-3-6(10)5-8(7)12(14)15/h3-5H,2H2,1H3,(H,11,13)
InChIKeyLPFZHMHGCBYDEJ-UHFFFAOYSA-N
XLogP2.82
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chloro-2-nitrophenyl)carbamate?
The IUPAC name of ethyl N-(4-chloro-2-nitrophenyl)carbamate (CID 2790328) is ethyl N-(4-chloro-2-nitrophenyl)carbamate.
What is the SMILES notation for ethyl N-(4-chloro-2-nitrophenyl)carbamate?
The canonical SMILES for ethyl N-(4-chloro-2-nitrophenyl)carbamate is CCOC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-(4-chloro-2-nitrophenyl)carbamate?
The InChIKey is LPFZHMHGCBYDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c1-2-16-9(13)11-7-4-3-6(10)5-8(7)12(14)15/h3-5H,2H2,1H3,(H,11,13).
What are the key properties of ethyl N-(4-chloro-2-nitrophenyl)carbamate?
ethyl N-(4-chloro-2-nitrophenyl)carbamate has a molecular weight of 244.63 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-chloro-2-nitrophenyl)carbamate is sourced from PubChem (CID 2790328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).