methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate

C7H11ClN2O4 — CID 134897095

IUPACmethyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate
SMILESCOC(=O)N/N=C(\C)C(Cl)C(=O)OC
InChIInChI=1S/C7H11ClN2O4/c1-4(5(8)6(11)13-2)9-10-7(12)14-3/h5H,1-3H3,(H,10,12)/b9-4+
InChIKeyFXPGZZMONVZMLI-RUDMXATFSA-N
MW222.63 g/mol
LogP0.50
Rot. Bonds3

About methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate

methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate (PubChem CID 134897095) has the molecular formula C7H11ClN2O4 and a molecular weight of 222.63 g/mol. Its IUPAC name is methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate.

Molecular Properties

Compound Namemethyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate
PubChem CID134897095
Molecular FormulaC7H11ClN2O4
Molecular Weight222.63 g/mol
Exact Mass222.04
IUPAC Namemethyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate
SMILESCOC(=O)N/N=C(\C)C(Cl)C(=O)OC
InChIInChI=1S/C7H11ClN2O4/c1-4(5(8)6(11)13-2)9-10-7(12)14-3/h5H,1-3H3,(H,10,12)/b9-4+
InChIKeyFXPGZZMONVZMLI-RUDMXATFSA-N
XLogP0.50
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3Z)-2-ethyl-3-(methoxycarbonylhydrazinylidene)butanoate
CID 7278066
methyl (1E)-N-methoxycarbonylethanehydrazonate
CID 118028972
ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate
CID 3255004
methyl N-(dipropoxymethylideneamino)carbamate
CID 22617107
methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate
CID 136643574
methyl (E)-2,4-dichloro-3-methylbut-3-enoate
CID 131405590
methyl 3-(methoxycarbonylhydrazinylidene)butanoate
CID 170986188
methyl (3E)-3-(methoxycarbonylhydrazinylidene)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 15200587
methyl N-(5-methylhexan-2-ylideneamino)carbamate
CID 131853337
methyl N-[(1-chloro-2,2,2-trifluoroethylidene)amino]carbamate
CID 54467048
methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate
CID 98474144
methyl (2S,3R)-4-chloro-2,3-dimethyl-4-oxobutanoate
CID 131844171

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate?
The IUPAC name of methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate (CID 134897095) is methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate.
What is the SMILES notation for methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate?
The canonical SMILES for methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate is COC(=O)N/N=C(\C)C(Cl)C(=O)OC.
What is the InChIKey of methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate?
The InChIKey is FXPGZZMONVZMLI-RUDMXATFSA-N. The full InChI is InChI=1S/C7H11ClN2O4/c1-4(5(8)6(11)13-2)9-10-7(12)14-3/h5H,1-3H3,(H,10,12)/b9-4+.
What are the key properties of methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate?
methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate has a molecular weight of 222.63 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate is sourced from PubChem (CID 134897095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).