(E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide

C5H10BrN3O — CID 170600404

IUPAC(E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C(=C(/C)O)N(C)N
InChIInChI=1S/C5H10BrN3O/c1-3(10)4(5(6)7)9(2)8/h7,10H,8H2,1-2H3/b4-3+,7-5-
InChIKeyOMBFJBUKMNLOLW-BZDQXIRASA-N
MW208.06 g/mol
LogP0.95
Rot. Bonds2

About (E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide

(E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide (PubChem CID 170600404) has the molecular formula C5H10BrN3O and a molecular weight of 208.06 g/mol. Its IUPAC name is (E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide.

Molecular Properties

Compound Name(E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide
PubChem CID170600404
Molecular FormulaC5H10BrN3O
Molecular Weight208.06 g/mol
Exact Mass207.00
IUPAC Name(E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide
SMILES[H]/N=C(Br)/C(=C(/C)O)N(C)N
InChIInChI=1S/C5H10BrN3O/c1-3(10)4(5(6)7)9(2)8/h7,10H,8H2,1-2H3/b4-3+,7-5-
InChIKeyOMBFJBUKMNLOLW-BZDQXIRASA-N
XLogP0.95
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.06
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 15722406
CID 15722406
2-bromo-2-iminoacetic acid
CID 151498749
N-amino-N-methylpropanimidamide
CID 123454598
3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine
CID 172615711
(E)-3-(dimethylamino)but-2-enimidamide
CID 143341120
(E)-3-[amino(methyl)amino]prop-2-enimidate
CID 163933832
cobalt;ethanimidamide
CID 162055614
N-hydrazinyl-N-methylethanimidamide
CID 143620098
(E)-4-imino-N,N-dimethylpent-2-en-2-amine
CID 123583193
N-[(Z)-but-2-en-2-yl]-N-methylpropanimidamide
CID 135276889
[methyl-[(1Z,3E)-1,2,4-trihydroxypenta-1,3-dien-3-yl]amino]-oxoazanium
CID 169303360
acetic acid;(13C)methanimidamide
CID 71309360

Frequently Asked Questions

What is the IUPAC name of (E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide?
The IUPAC name of (E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide (CID 170600404) is (E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide.
What is the SMILES notation for (E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide?
The canonical SMILES for (E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide is [H]/N=C(Br)/C(=C(/C)O)N(C)N.
What is the InChIKey of (E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide?
The InChIKey is OMBFJBUKMNLOLW-BZDQXIRASA-N. The full InChI is InChI=1S/C5H10BrN3O/c1-3(10)4(5(6)7)9(2)8/h7,10H,8H2,1-2H3/b4-3+,7-5-.
What are the key properties of (E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide?
(E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide has a molecular weight of 208.06 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[amino(methyl)amino]-3-hydroxybut-2-enimidoyl bromide is sourced from PubChem (CID 170600404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).