(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate

C14H14N2O5 — CID 27314123

IUPAC(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5/c1-2-3-4-5-13(17)21-9-11-7-6-10(14(15)18)8-12(11)16(19)20/h2-8H,9H2,1H3,(H2,15,18)/b3-2+,5-4+
InChIKeyVLPCNTRYFYOZKT-MQQKCMAXSA-N
MW290.28 g/mol
LogP1.87
Rot. Bonds6

About (4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate

(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 27314123) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate
PubChem CID27314123
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O5/c1-2-3-4-5-13(17)21-9-11-7-6-10(14(15)18)8-12(11)16(19)20/h2-8H,9H2,1H3,(H2,15,18)/b3-2+,5-4+
InChIKeyVLPCNTRYFYOZKT-MQQKCMAXSA-N
XLogP1.87
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.87
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 27313710
(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate
CID 42922242
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CID 24526613
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CID 24526792

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate (CID 27314123) is (4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is VLPCNTRYFYOZKT-MQQKCMAXSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-2-3-4-5-13(17)21-9-11-7-6-10(14(15)18)8-12(11)16(19)20/h2-8H,9H2,1H3,(H2,15,18)/b3-2+,5-4+.
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate?
(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 290.28 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 27314123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).