methyl 2-imino-2-(4-nitrophenyl)acetate

C9H8N2O4 — CID 130389033

IUPACmethyl 2-imino-2-(4-nitrophenyl)acetate
SMILES[H]/N=C(\C(=O)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O4/c1-15-9(12)8(10)6-2-4-7(5-3-6)11(13)14/h2-5,10H,1H3/b10-8-
InChIKeyAHZGCLSUGPTIFH-NTMALXAHSA-N
MW208.17 g/mol
LogP1.14
Rot. Bonds3

About methyl 2-imino-2-(4-nitrophenyl)acetate

methyl 2-imino-2-(4-nitrophenyl)acetate (PubChem CID 130389033) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is methyl 2-imino-2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-imino-2-(4-nitrophenyl)acetate
PubChem CID130389033
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Namemethyl 2-imino-2-(4-nitrophenyl)acetate
SMILES[H]/N=C(\C(=O)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O4/c1-15-9(12)8(10)6-2-4-7(5-3-6)11(13)14/h2-5,10H,1H3/b10-8-
InChIKeyAHZGCLSUGPTIFH-NTMALXAHSA-N
XLogP1.14
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate
CID 68807753
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
N-diazenyl-4-nitrobenzamide
CID 141438284
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate
CID 122397611
methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
4-nitrobenzoic acid;trimethylsilane
CID 175438853
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
4-nitro-N-trimethylsilylbenzamide
CID 12726300

Frequently Asked Questions

What is the IUPAC name of methyl 2-imino-2-(4-nitrophenyl)acetate?
The IUPAC name of methyl 2-imino-2-(4-nitrophenyl)acetate (CID 130389033) is methyl 2-imino-2-(4-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-imino-2-(4-nitrophenyl)acetate?
The canonical SMILES for methyl 2-imino-2-(4-nitrophenyl)acetate is [H]/N=C(\C(=O)OC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-imino-2-(4-nitrophenyl)acetate?
The InChIKey is AHZGCLSUGPTIFH-NTMALXAHSA-N. The full InChI is InChI=1S/C9H8N2O4/c1-15-9(12)8(10)6-2-4-7(5-3-6)11(13)14/h2-5,10H,1H3/b10-8-.
What are the key properties of methyl 2-imino-2-(4-nitrophenyl)acetate?
methyl 2-imino-2-(4-nitrophenyl)acetate has a molecular weight of 208.17 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imino-2-(4-nitrophenyl)acetate is sourced from PubChem (CID 130389033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).