ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate

C15H17ClN2O5 — CID 102196539

IUPACethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate
SMILESCCOC(=O)NC(C)CC(=O)/C=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H17ClN2O5/c1-3-23-15(20)17-10(2)8-13(19)6-4-11-9-12(18(21)22)5-7-14(11)16/h4-7,9-10H,3,8H2,1-2H3,(H,17,20)/b6-4+
InChIKeyYOTLDPJRWXPUBO-GQCTYLIASA-N
MW340.76 g/mol
LogP3.36
Rot. Bonds7

About ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate

ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate (PubChem CID 102196539) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate
PubChem CID102196539
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Nameethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate
SMILESCCOC(=O)NC(C)CC(=O)/C=C/c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H17ClN2O5/c1-3-23-15(20)17-10(2)8-13(19)6-4-11-9-12(18(21)22)5-7-14(11)16/h4-7,9-10H,3,8H2,1-2H3,(H,17,20)/b6-4+
InChIKeyYOTLDPJRWXPUBO-GQCTYLIASA-N
XLogP3.36
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
CID 54133752
(E)-1-(2-chloro-5-nitrophenyl)hept-1-en-3-one
CID 56652756
propan-2-yl (E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 15679580
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563476
ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
CID 54007196
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79339085
ethyl (Z)-3-(2-chloro-5-nitrophenyl)-3-hydroxyprop-2-enoate
CID 134125641

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate?
The IUPAC name of ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate (CID 102196539) is ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate?
The canonical SMILES for ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate is CCOC(=O)NC(C)CC(=O)/C=C/c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate?
The InChIKey is YOTLDPJRWXPUBO-GQCTYLIASA-N. The full InChI is InChI=1S/C15H17ClN2O5/c1-3-23-15(20)17-10(2)8-13(19)6-4-11-9-12(18(21)22)5-7-14(11)16/h4-7,9-10H,3,8H2,1-2H3,(H,17,20)/b6-4+.
What are the key properties of ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate?
ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate has a molecular weight of 340.76 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-6-(2-chloro-5-nitrophenyl)-4-oxohex-5-en-2-yl]carbamate is sourced from PubChem (CID 102196539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).