[(E)-1-nitro-3-phenylprop-2-enyl] carbamate

C10H10N2O4 — CID 67217892

IUPAC[(E)-1-nitro-3-phenylprop-2-enyl] carbamate
SMILESNC(=O)OC(/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c11-10(13)16-9(12(14)15)7-6-8-4-2-1-3-5-8/h1-7,9H,(H2,11,13)/b7-6+
InChIKeyZAGKUCUOELFSKJ-VOTSOKGWSA-N
MW222.20 g/mol
LogP1.40
Rot. Bonds4

About [(E)-1-nitro-3-phenylprop-2-enyl] carbamate

[(E)-1-nitro-3-phenylprop-2-enyl] carbamate (PubChem CID 67217892) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is [(E)-1-nitro-3-phenylprop-2-enyl] carbamate.

Molecular Properties

Compound Name[(E)-1-nitro-3-phenylprop-2-enyl] carbamate
PubChem CID67217892
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name[(E)-1-nitro-3-phenylprop-2-enyl] carbamate
SMILESNC(=O)OC(/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H10N2O4/c11-10(13)16-9(12(14)15)7-6-8-4-2-1-3-5-8/h1-7,9H,(H2,11,13)/b7-6+
InChIKeyZAGKUCUOELFSKJ-VOTSOKGWSA-N
XLogP1.40
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate
CID 66559307
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
5-phenylpent-4-en-2-yl carbamate
CID 175428401
1,5-diphenylpent-4-en-2-yl carbamate
CID 175314051
(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol
CID 25111497
ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate
CID 146187249
1-(2-phenylethenoxy)ethyl carbamate
CID 67827178
ethyl carbamate;stilbene
CID 175156091
tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate
CID 174854363
(E)-2-nitro-3-oxo-5-phenylpent-4-enoic acid
CID 88621285
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853

Frequently Asked Questions

What is the IUPAC name of [(E)-1-nitro-3-phenylprop-2-enyl] carbamate?
The IUPAC name of [(E)-1-nitro-3-phenylprop-2-enyl] carbamate (CID 67217892) is [(E)-1-nitro-3-phenylprop-2-enyl] carbamate.
What is the SMILES notation for [(E)-1-nitro-3-phenylprop-2-enyl] carbamate?
The canonical SMILES for [(E)-1-nitro-3-phenylprop-2-enyl] carbamate is NC(=O)OC(/C=C/c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(E)-1-nitro-3-phenylprop-2-enyl] carbamate?
The InChIKey is ZAGKUCUOELFSKJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H10N2O4/c11-10(13)16-9(12(14)15)7-6-8-4-2-1-3-5-8/h1-7,9H,(H2,11,13)/b7-6+.
What are the key properties of [(E)-1-nitro-3-phenylprop-2-enyl] carbamate?
[(E)-1-nitro-3-phenylprop-2-enyl] carbamate has a molecular weight of 222.20 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-nitro-3-phenylprop-2-enyl] carbamate is sourced from PubChem (CID 67217892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).