methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate

C11H12ClNO4 — CID 143424442

IUPACmethyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate
SMILESC=C/C(=C(Cl)\C=C/C/C=C/C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4/c1-3-10(13(15)16)9(12)7-5-4-6-8-11(14)17-2/h3,5-8H,1,4H2,2H3/b7-5-,8-6+,10-9-
InChIKeyAKQFIQRYWUPRKV-GLNSHAOXSA-N
MW257.67 g/mol
LogP2.58
Rot. Bonds6

About methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate

methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate (PubChem CID 143424442) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate
PubChem CID143424442
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Namemethyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate
SMILESC=C/C(=C(Cl)\C=C/C/C=C/C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO4/c1-3-10(13(15)16)9(12)7-5-4-6-8-11(14)17-2/h3,5-8H,1,4H2,2H3/b7-5-,8-6+,10-9-
InChIKeyAKQFIQRYWUPRKV-GLNSHAOXSA-N
XLogP2.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate?
The IUPAC name of methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate (CID 143424442) is methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate.
What is the SMILES notation for methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate?
The canonical SMILES for methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate is C=C/C(=C(Cl)\C=C/C/C=C/C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate?
The InChIKey is AKQFIQRYWUPRKV-GLNSHAOXSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-3-10(13(15)16)9(12)7-5-4-6-8-11(14)17-2/h3,5-8H,1,4H2,2H3/b7-5-,8-6+,10-9-.
What are the key properties of methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate?
methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate has a molecular weight of 257.67 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate is sourced from PubChem (CID 143424442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).