methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate

C12H12N4O4 — CID 133385681

IUPACmethyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Nc2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C12H12N4O4/c1-20-12(17)15-6-9(7-15)14-11-3-2-10(16(18)19)4-8(11)5-13/h2-4,9,14H,6-7H2,1H3
InChIKeyCRYFTRUBNYGMAD-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.33
Rot. Bonds3

About methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate

methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate (PubChem CID 133385681) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate
PubChem CID133385681
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Namemethyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Nc2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C12H12N4O4/c1-20-12(17)15-6-9(7-15)14-11-3-2-10(16(18)19)4-8(11)5-13/h2-4,9,14H,6-7H2,1H3
InChIKeyCRYFTRUBNYGMAD-UHFFFAOYSA-N
XLogP1.33
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate
CID 133275695
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
4-(2-cyano-4-nitroanilino)piperidine-1-carboxamide
CID 43790302
4-(2-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 60725680
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-5-nitrobenzonitrile
CID 47807763
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594
5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
CID 79912062
methyl 3-[(3-chloro-5-nitro-2-pyridinyl)amino]azetidine-1-carboxylate
CID 133385700
N-(2-cyano-4-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028928
N-(2-cyano-4-nitrophenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513127

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate?
The IUPAC name of methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate (CID 133385681) is methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate?
The canonical SMILES for methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate is COC(=O)N1CC(Nc2ccc([N+](=O)[O-])cc2C#N)C1.
What is the InChIKey of methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate?
The InChIKey is CRYFTRUBNYGMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-20-12(17)15-6-9(7-15)14-11-3-2-10(16(18)19)4-8(11)5-13/h2-4,9,14H,6-7H2,1H3.
What are the key properties of methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate?
methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate is sourced from PubChem (CID 133385681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).