1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine

C12H16N4O2 — CID 103111167

IUPAC1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine
SMILESCc1c(C/N=C(\N)NC2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O2/c1-8-9(3-2-4-11(8)16(17)18)7-14-12(13)15-10-5-6-10/h2-4,10H,5-7H2,1H3,(H3,13,14,15)
InChIKeyMFUNOEFHEFTRCI-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.47
Rot. Bonds4

About 1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine

1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine (PubChem CID 103111167) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine
PubChem CID103111167
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine
SMILESCc1c(C/N=C(\N)NC2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O2/c1-8-9(3-2-4-11(8)16(17)18)7-14-12(13)15-10-5-6-10/h2-4,10H,5-7H2,1H3,(H3,13,14,15)
InChIKeyMFUNOEFHEFTRCI-UHFFFAOYSA-N
XLogP1.47
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.47
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 43508989
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
2-[(2-chlorophenyl)methyl]-1-cyclopropylguanidine
CID 62364373
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
1-cyclopropyl-2-[(3-methyl-4-pyridinyl)methyl]guanidine
CID 114700716
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene
CID 103110809
2-amino-N-[(2-methyl-3-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 103109475
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine (CID 103111167) is 1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine is Cc1c(C/N=C(\N)NC2CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine?
The InChIKey is MFUNOEFHEFTRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-9(3-2-4-11(8)16(17)18)7-14-12(13)15-10-5-6-10/h2-4,10H,5-7H2,1H3,(H3,13,14,15).
What are the key properties of 1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine?
1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine has a molecular weight of 248.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 103111167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).