[(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate

C15H18N2O4 — CID 10935154

IUPAC[(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate
SMILESC=C/C=C/CCOC(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O4/c1-2-3-4-5-12-21-15(18)16-11-10-13-6-8-14(9-7-13)17(19)20/h2-4,6-9H,1,5,10-12H2,(H,16,18)/b4-3+
InChIKeyFVXVOUHTHRFAEJ-ONEGZZNKSA-N
MW290.32 g/mol
LogP3.00
Rot. Bonds8

About [(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate

[(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate (PubChem CID 10935154) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is [(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate
PubChem CID10935154
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name[(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate
SMILESC=C/C=C/CCOC(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O4/c1-2-3-4-5-12-21-15(18)16-11-10-13-6-8-14(9-7-13)17(19)20/h2-4,6-9H,1,5,10-12H2,(H,16,18)/b4-3+
InChIKeyFVXVOUHTHRFAEJ-ONEGZZNKSA-N
XLogP3.00
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
CID 139655382
4-(4-nitrophenyl)butyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 6736750
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
1-but-3-enyl-4-nitrobenzene
CID 18993436
2-(4-nitrophenyl)ethylthiourea
CID 24973175
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
1-amino-N-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65464485
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
N-[2-(4-nitrophenyl)ethyl]-2-phenoxyacetamide
CID 19166772

Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate?
The IUPAC name of [(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate (CID 10935154) is [(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate.
What is the SMILES notation for [(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate?
The canonical SMILES for [(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate is C=C/C=C/CCOC(=O)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate?
The InChIKey is FVXVOUHTHRFAEJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-3-4-5-12-21-15(18)16-11-10-13-6-8-14(9-7-13)17(19)20/h2-4,6-9H,1,5,10-12H2,(H,16,18)/b4-3+.
What are the key properties of [(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate?
[(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate has a molecular weight of 290.32 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hexa-3,5-dienyl] N-[2-(4-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 10935154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).