ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate

C14H18N2O4 — CID 146187249

IUPACethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate
SMILESCCOC(=O)NC(/C=C/c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-3-20-14(17)15-13(11(2)16(18)19)10-9-12-7-5-4-6-8-12/h4-11,13H,3H2,1-2H3,(H,15,17)/b10-9+
InChIKeyXTQDKOIAUMNUCR-MDZDMXLPSA-N
MW278.31 g/mol
LogP2.48
Rot. Bonds6

About ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate

ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate (PubChem CID 146187249) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate
PubChem CID146187249
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate
SMILESCCOC(=O)NC(/C=C/c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-3-20-14(17)15-13(11(2)16(18)19)10-9-12-7-5-4-6-8-12/h4-11,13H,3H2,1-2H3,(H,15,17)/b10-9+
InChIKeyXTQDKOIAUMNUCR-MDZDMXLPSA-N
XLogP2.48
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.48
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

ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate
CID 56651777
methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 24867829
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate
CID 66559307
methyl N-[(E,3S,4S)-1-phenyl-4-trimethylsilyloxypent-1-en-3-yl]carbamate
CID 101242323
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
[(E)-1-nitro-3-phenylprop-2-enyl] carbamate
CID 67217892
ethyl (E)-2-[dimethyl(propan-2-yloxy)silyl]-4-phenylbut-3-enoate
CID 10494896
prop-2-enyl (E,3R)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 102186140
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
ethyl acetate;stilbene
CID 159556390

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate?
The IUPAC name of ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate (CID 146187249) is ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate?
The canonical SMILES for ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate is CCOC(=O)NC(/C=C/c1ccccc1)C(C)[N+](=O)[O-].
What is the InChIKey of ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate?
The InChIKey is XTQDKOIAUMNUCR-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-20-14(17)15-13(11(2)16(18)19)10-9-12-7-5-4-6-8-12/h4-11,13H,3H2,1-2H3,(H,15,17)/b10-9+.
What are the key properties of ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate?
ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate has a molecular weight of 278.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 146187249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).