methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate

C6H11N3O3 — CID 136643574

IUPACmethyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate
SMILESCOC(=O)N/N=C(C)/C(C)=N\O
InChIInChI=1S/C6H11N3O3/c1-4(5(2)9-11)7-8-6(10)12-3/h11H,1-3H3,(H,8,10)/b7-4+,9-5-
InChIKeyKKTCIVJULWCGBJ-HQHVODAESA-N
MW173.17 g/mol
LogP0.57
Rot. Bonds2

About methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate

methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate (PubChem CID 136643574) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate
PubChem CID136643574
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Namemethyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate
SMILESCOC(=O)N/N=C(C)/C(C)=N\O
InChIInChI=1S/C6H11N3O3/c1-4(5(2)9-11)7-8-6(10)12-3/h11H,1-3H3,(H,8,10)/b7-4+,9-5-
InChIKeyKKTCIVJULWCGBJ-HQHVODAESA-N
XLogP0.57
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Methoxycarbonyl-2-isopropylidene hydrazine
CID 909521
ethyl N-[(E)-butan-2-ylideneamino]carbamate
CID 9679279
Hydrazinecarboxylic acid, cyclopentylidene-, methyl ester
CID 549207
(Propan-2-ylideneamino)carbamic acid
CID 18619794
methyl N-[(E)-pentan-2-ylideneamino]carbamate
CID 19685194
Methyl 2-(pentan-3-ylidene)hydrazine-1-carboxylate
CID 71374661
[(Z)-butan-2-ylideneamino]carbamic acid
CID 137358741
(Butan-2-ylideneamino)carbamic acid
CID 173781157
methyl N-(butan-2-ylideneamino)carbamate
CID 4103963
ethyl N-(butan-2-ylideneamino)carbamate
CID 4613658
methyl N-(pentan-2-ylideneamino)carbamate
CID 5198524
methyl N-[(Z)-butan-2-ylideneamino]carbamate
CID 6010829

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate?
The IUPAC name of methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate (CID 136643574) is methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate.
What is the SMILES notation for methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate?
The canonical SMILES for methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate is COC(=O)N/N=C(C)/C(C)=N\O.
What is the InChIKey of methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate?
The InChIKey is KKTCIVJULWCGBJ-HQHVODAESA-N. The full InChI is InChI=1S/C6H11N3O3/c1-4(5(2)9-11)7-8-6(10)12-3/h11H,1-3H3,(H,8,10)/b7-4+,9-5-.
What are the key properties of methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate?
methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate has a molecular weight of 173.17 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]carbamate is sourced from PubChem (CID 136643574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).