[(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate

C17H16N2O4 — CID 6185348

IUPAC[(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate
SMILESCc1ccc(NC(=O)OC/C=C/c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O4/c1-13-9-10-15(16(12-13)19(21)22)18-17(20)23-11-5-8-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,18,20)/b8-5+
InChIKeyFMCTUSDEAQAPQA-VMPITWQZSA-N
MW312.32 g/mol
LogP4.17
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate

[(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate (PubChem CID 6185348) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate
PubChem CID6185348
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Name[(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate
SMILESCc1ccc(NC(=O)OC/C=C/c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O4/c1-13-9-10-15(16(12-13)19(21)22)18-17(20)23-11-5-8-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,18,20)/b8-5+
InChIKeyFMCTUSDEAQAPQA-VMPITWQZSA-N
XLogP4.17
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 54.17
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

[(E)-3-phenylprop-2-enyl] N-(2-chloro-4-methylphenyl)carbamate
CID 6115688
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
(E)-3-(4-hydroxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 84552112
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
[(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate
CID 51064197
prop-2-enyl N-(2-nitrophenyl)carbamate
CID 127503250
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate
CID 4841464
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
N-(4-methyl-2-nitrophenyl)-2-phenoxybutanamide
CID 2932932

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate (CID 6185348) is [(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate is Cc1ccc(NC(=O)OC/C=C/c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate?
The InChIKey is FMCTUSDEAQAPQA-VMPITWQZSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-13-9-10-15(16(12-13)19(21)22)18-17(20)23-11-5-8-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,18,20)/b8-5+.
What are the key properties of [(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate?
[(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate has a molecular weight of 312.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate is sourced from PubChem (CID 6185348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).