2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine

C12H15N5O2 — CID 10825305

IUPAC2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine
SMILESCC(C)(C)/N=C(\NC#N)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O2/c1-12(2,3)16-11(14-8-13)15-9-5-4-6-10(7-9)17(18)19/h4-7H,1-3H3,(H2,14,15,16)
InChIKeyVZGABOQYBQZOOX-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.23
Rot. Bonds2

About 2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine

2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine (PubChem CID 10825305) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine
PubChem CID10825305
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine
SMILESCC(C)(C)/N=C(\NC#N)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O2/c1-12(2,3)16-11(14-8-13)15-9-5-4-6-10(7-9)17(18)19/h4-7H,1-3H3,(H2,14,15,16)
InChIKeyVZGABOQYBQZOOX-UHFFFAOYSA-N
XLogP2.23
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethane;N-(3-nitrophenyl)acetamide
CID 90876834
2-tert-butyl-1-cyano-3-(3,5-difluorophenyl)guanidine
CID 15020162
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
N-(3-nitrophenyl)-2,2-diphenylpropanamide
CID 766973
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853476
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
2-amino-2-methyl-N-(3-nitrophenyl)butanamide
CID 79797596
1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 80501271
1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine
CID 46916693
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
1-(3-nitroanilino)propan-2-ol
CID 43500225
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine?
The IUPAC name of 2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine (CID 10825305) is 2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine is CC(C)(C)/N=C(\NC#N)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine?
The InChIKey is VZGABOQYBQZOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-12(2,3)16-11(14-8-13)15-9-5-4-6-10(7-9)17(18)19/h4-7H,1-3H3,(H2,14,15,16).
What are the key properties of 2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine?
2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine has a molecular weight of 261.29 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine is sourced from PubChem (CID 10825305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).