N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide

C12H17N3O2 — CID 63179655

IUPACN,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide
SMILES[H]/N=C(/c1cc([N+](=O)[O-])ccc1C)N(CC)CC
InChIInChI=1S/C12H17N3O2/c1-4-14(5-2)12(13)11-8-10(15(16)17)7-6-9(11)3/h6-8,13H,4-5H2,1-3H3/b13-12-
InChIKeyXFJAVAYILKIQBD-SEYXRHQNSA-N
MW235.29 g/mol
LogP2.57
Rot. Bonds4

About N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide

N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide (PubChem CID 63179655) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide
PubChem CID63179655
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide
SMILES[H]/N=C(/c1cc([N+](=O)[O-])ccc1C)N(CC)CC
InChIInChI=1S/C12H17N3O2/c1-4-14(5-2)12(13)11-8-10(15(16)17)7-6-9(11)3/h6-8,13H,4-5H2,1-3H3/b13-12-
InChIKeyXFJAVAYILKIQBD-SEYXRHQNSA-N
XLogP2.57
TPSA70.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62827918
N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
CID 55187034
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382
3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid
CID 107424872
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2-amino-5-nitrobenzenecarboximidamide
CID 23570805
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate
CID 61073740

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide?
The IUPAC name of N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide (CID 63179655) is N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide.
What is the SMILES notation for N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide?
The canonical SMILES for N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide is [H]/N=C(/c1cc([N+](=O)[O-])ccc1C)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide?
The InChIKey is XFJAVAYILKIQBD-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-14(5-2)12(13)11-8-10(15(16)17)7-6-9(11)3/h6-8,13H,4-5H2,1-3H3/b13-12-.
What are the key properties of N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide?
N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide has a molecular weight of 235.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 63179655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).