N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine

C6H10BrNO — CID 139576198

IUPACN-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine
SMILESC=C(ONC)/C(Br)=C\C
InChIInChI=1S/C6H10BrNO/c1-4-6(7)5(2)9-8-3/h4,8H,2H2,1,3H3/b6-4+
InChIKeyLZFFAYFYYHTRTG-GQCTYLIASA-N
MW192.06 g/mol
LogP1.95
Rot. Bonds3

About N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine

N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine (PubChem CID 139576198) has the molecular formula C6H10BrNO and a molecular weight of 192.06 g/mol. Its IUPAC name is N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine.

Molecular Properties

Compound NameN-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine
PubChem CID139576198
Molecular FormulaC6H10BrNO
Molecular Weight192.06 g/mol
Exact Mass190.99
IUPAC NameN-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine
SMILESC=C(ONC)/C(Br)=C\C
InChIInChI=1S/C6H10BrNO/c1-4-6(7)5(2)9-8-3/h4,8H,2H2,1,3H3/b6-4+
InChIKeyLZFFAYFYYHTRTG-GQCTYLIASA-N
XLogP1.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.06
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine?
The IUPAC name of N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine (CID 139576198) is N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine.
What is the SMILES notation for N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine?
The canonical SMILES for N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine is C=C(ONC)/C(Br)=C\C.
What is the InChIKey of N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine?
The InChIKey is LZFFAYFYYHTRTG-GQCTYLIASA-N. The full InChI is InChI=1S/C6H10BrNO/c1-4-6(7)5(2)9-8-3/h4,8H,2H2,1,3H3/b6-4+.
What are the key properties of N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine?
N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine has a molecular weight of 192.06 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-bromopenta-1,3-dien-2-yl]oxymethanamine is sourced from PubChem (CID 139576198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).