2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

C12H17IN4O2 — CID 110981698

IUPAC2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1cccc([N+](=O)[O-])c1.I
InChIInChI=1S/C12H16N4O2.HI/c1-3-7-14-12(13-2)15-9-10-5-4-6-11(8-10)16(17)18;/h3-6,8H,1,7,9H2,2H3,(H2,13,14,15);1H
InChIKeyHRXCMMAZDZTXRF-UHFFFAOYSA-N
MW376.20 g/mol
LogP2.06
Rot. Bonds5

About 2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide

2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981698) has the molecular formula C12H17IN4O2 and a molecular weight of 376.20 g/mol. Its IUPAC name is 2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981698
Molecular FormulaC12H17IN4O2
Molecular Weight376.20 g/mol
Exact Mass376.04
IUPAC Name2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCc1cccc([N+](=O)[O-])c1.I
InChIInChI=1S/C12H16N4O2.HI/c1-3-7-14-12(13-2)15-9-10-5-4-6-11(8-10)16(17)18;/h3-6,8H,1,7,9H2,2H3,(H2,13,14,15);1H
InChIKeyHRXCMMAZDZTXRF-UHFFFAOYSA-N
XLogP2.06
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 110966032
N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874990
1-[(3-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981529
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111938597
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111948657
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110981698) is 2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCc1cccc([N+](=O)[O-])c1.I.
What is the InChIKey of 2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is HRXCMMAZDZTXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2.HI/c1-3-7-14-12(13-2)15-9-10-5-4-6-11(8-10)16(17)18;/h3-6,8H,1,7,9H2,2H3,(H2,13,14,15);1H.
What are the key properties of 2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide?
2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 376.20 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).