N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide

C12H17N3O2 — CID 525880

IUPACN,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide
SMILESCC(C)/C(=N\c1cccc([N+](=O)[O-])c1)N(C)C
InChIInChI=1S/C12H17N3O2/c1-9(2)12(14(3)4)13-10-6-5-7-11(8-10)15(16)17/h5-9H,1-4H3/b13-12+
InChIKeyCGDLVAPBYFTONO-OUKQBFOZSA-N
MW235.29 g/mol
LogP2.84
Rot. Bonds3

About N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide

N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide (PubChem CID 525880) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide.

Molecular Properties

Compound NameN,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide
PubChem CID525880
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide
SMILESCC(C)/C(=N\c1cccc([N+](=O)[O-])c1)N(C)C
InChIInChI=1S/C12H17N3O2/c1-9(2)12(14(3)4)13-10-6-5-7-11(8-10)15(16)17/h5-9H,1-4H3/b13-12+
InChIKeyCGDLVAPBYFTONO-OUKQBFOZSA-N
XLogP2.84
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
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

2-(3-nitrophenyl)guanidine
CID 15667866
2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine
CID 71664215
bis(3-nitrophenyl)diazene
CID 10858607
N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline
CID 4008195
N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide
CID 118665816
N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide
CID 90125553
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-(4-methylphenyl)sulfonyl-N'-(3-nitrophenyl)-N-(4-nitrophenyl)ethanimidamide
CID 102060120
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
1-azido-3-nitrobenzene;hydrofluoride
CID 161250805

Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide?
The IUPAC name of N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide (CID 525880) is N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide.
What is the SMILES notation for N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide?
The canonical SMILES for N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide is CC(C)/C(=N\c1cccc([N+](=O)[O-])c1)N(C)C.
What is the InChIKey of N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide?
The InChIKey is CGDLVAPBYFTONO-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9(2)12(14(3)4)13-10-6-5-7-11(8-10)15(16)17/h5-9H,1-4H3/b13-12+.
What are the key properties of N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide?
N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide has a molecular weight of 235.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-N'-(3-nitrophenyl)propanimidamide is sourced from PubChem (CID 525880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).