methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate

C12H11ClN4O3 — CID 177388326

IUPACmethyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
SMILESCOC(=O)N/N=C(\N)[C@@]1(C#N)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4O3/c1-19-11(18)17-16-10(15)12(6-14)9(20-12)7-2-4-8(13)5-3-7/h2-5,9H,1H3,(H2,15,16)(H,17,18)/t9-,12+/m1/s1
InChIKeyDCUSIFKSPOQNBZ-SKDRFNHKSA-N
MW294.70 g/mol
LogP1.30
Rot. Bonds3

About methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate

methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate (PubChem CID 177388326) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
PubChem CID177388326
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Namemethyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
SMILESCOC(=O)N/N=C(\N)[C@@]1(C#N)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4O3/c1-19-11(18)17-16-10(15)12(6-14)9(20-12)7-2-4-8(13)5-3-7/h2-5,9H,1H3,(H2,15,16)(H,17,18)/t9-,12+/m1/s1
InChIKeyDCUSIFKSPOQNBZ-SKDRFNHKSA-N
XLogP1.30
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate with MolForge

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Related Compounds

tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
CID 11450544
N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide
CID 177477967
methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate
CID 15416202
tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate
CID 57364795
2-[amino-[(2S,3R)-2-cyano-3-(4-fluorophenyl)oxiran-2-yl]methylidene]propanedinitrile
CID 95166670
(2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile
CID 51031994
methyl (2S,3R)-2-cyano-3-phenyloxirane-2-carboximidate
CID 100975708
(2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile
CID 100985799
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate
CID 11453600
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
(1S,5R,6S)-2-amino-6-(4-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 706842

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate?
The IUPAC name of methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate (CID 177388326) is methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate.
What is the SMILES notation for methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate?
The canonical SMILES for methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate is COC(=O)N/N=C(\N)[C@@]1(C#N)O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate?
The InChIKey is DCUSIFKSPOQNBZ-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-19-11(18)17-16-10(15)12(6-14)9(20-12)7-2-4-8(13)5-3-7/h2-5,9H,1H3,(H2,15,16)(H,17,18)/t9-,12+/m1/s1.
What are the key properties of methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate?
methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate has a molecular weight of 294.70 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate is sourced from PubChem (CID 177388326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).