1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea

C9H14N2O — CID 135277961

IUPAC1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea
SMILESC=C(/C=C\C=C/C)NC(=O)NC
InChIInChI=1S/C9H14N2O/c1-4-5-6-7-8(2)11-9(12)10-3/h4-7H,2H2,1,3H3,(H2,10,11,12)/b5-4-,7-6-
InChIKeyFCJNICQNYOCRHE-RZSVFLSASA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds3

About 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea

1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea (PubChem CID 135277961) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea
PubChem CID135277961
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea
SMILESC=C(/C=C\C=C/C)NC(=O)NC
InChIInChI=1S/C9H14N2O/c1-4-5-6-7-8(2)11-9(12)10-3/h4-7H,2H2,1,3H3,(H2,10,11,12)/b5-4-,7-6-
InChIKeyFCJNICQNYOCRHE-RZSVFLSASA-N
XLogP1.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea?
The IUPAC name of 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea (CID 135277961) is 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea.
What is the SMILES notation for 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea?
The canonical SMILES for 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea is C=C(/C=C\C=C/C)NC(=O)NC.
What is the InChIKey of 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea?
The InChIKey is FCJNICQNYOCRHE-RZSVFLSASA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-5-6-7-8(2)11-9(12)10-3/h4-7H,2H2,1,3H3,(H2,10,11,12)/b5-4-,7-6-.
What are the key properties of 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea?
1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea has a molecular weight of 166.22 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methylurea is sourced from PubChem (CID 135277961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).