2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide

C7H11BrN4 — CID 174087559

IUPAC2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide
SMILES[H]/N=C(\N=C)C(Br)=CNNCC=C
InChIInChI=1S/C7H11BrN4/c1-3-4-11-12-5-6(8)7(9)10-2/h3,5,9,11-12H,1-2,4H2/b6-5?,9-7-
InChIKeyPSMDSLCKPRWORU-YCGXEMNDSA-N
MW231.10 g/mol
LogP1.18
Rot. Bonds5

About 2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide

2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide (PubChem CID 174087559) has the molecular formula C7H11BrN4 and a molecular weight of 231.10 g/mol. Its IUPAC name is 2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide.

Molecular Properties

Compound Name2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide
PubChem CID174087559
Molecular FormulaC7H11BrN4
Molecular Weight231.10 g/mol
Exact Mass230.02
IUPAC Name2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide
SMILES[H]/N=C(\N=C)C(Br)=CNNCC=C
InChIInChI=1S/C7H11BrN4/c1-3-4-11-12-5-6(8)7(9)10-2/h3,5,9,11-12H,1-2,4H2/b6-5?,9-7-
InChIKeyPSMDSLCKPRWORU-YCGXEMNDSA-N
XLogP1.18
TPSA60.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-iodo-N-methylideneprop-2-enimidamide
CID 153028028
N-(prop-2-enylamino)hydroxylamine
CID 57419302
(2E,3Z,5E)-7-bromo-2-ethylidene-N-methylidenehepta-3,5-dienimidamide
CID 137487756
N-prop-2-enylhydroxylamine;hydrate
CID 173055199
3-chloro-2-(ethylamino)-3-(methylamino)-N-methylideneprop-2-enimidamide
CID 173476198
1-amino-3-(prop-2-enylamino)urea
CID 87611192
[2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate
CID 65212148
2-(2,2-difluoroethyl)-1-prop-2-enylguanidine
CID 131202418
(3E)-4-N-methylidenehepta-3,6-diene-2,4-diimine
CID 123302768
3-bromoprop-1-ene;zinc
CID 87243076
N'-methanimidoylbut-3-enimidamide
CID 165138966
1-methylideneguanidine;hydrate
CID 173023298

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide?
The IUPAC name of 2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide (CID 174087559) is 2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide.
What is the SMILES notation for 2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide?
The canonical SMILES for 2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide is [H]/N=C(\N=C)C(Br)=CNNCC=C.
What is the InChIKey of 2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide?
The InChIKey is PSMDSLCKPRWORU-YCGXEMNDSA-N. The full InChI is InChI=1S/C7H11BrN4/c1-3-4-11-12-5-6(8)7(9)10-2/h3,5,9,11-12H,1-2,4H2/b6-5?,9-7-.
What are the key properties of 2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide?
2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide has a molecular weight of 231.10 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methylidene-3-(2-prop-2-enylhydrazinyl)prop-2-enimidamide is sourced from PubChem (CID 174087559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).