methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate

C5H8N4O4 — CID 135435471

IUPACmethyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate
SMILESCOC(=O)NN=C(C=NO)C=NO
InChIInChI=1S/C5H8N4O4/c1-13-5(10)9-8-4(2-6-11)3-7-12/h2-3,11-12H,1H3,(H,9,10)
InChIKeyPOTQIVNYAAKQII-UHFFFAOYSA-N
MW188.14 g/mol
LogP-0.38
Rot. Bonds3

About methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate

methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate (PubChem CID 135435471) has the molecular formula C5H8N4O4 and a molecular weight of 188.14 g/mol. Its IUPAC name is methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate
PubChem CID135435471
Molecular FormulaC5H8N4O4
Molecular Weight188.14 g/mol
Exact Mass188.05
IUPAC Namemethyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate
SMILESCOC(=O)NN=C(C=NO)C=NO
InChIInChI=1S/C5H8N4O4/c1-13-5(10)9-8-4(2-6-11)3-7-12/h2-3,11-12H,1H3,(H,9,10)
InChIKeyPOTQIVNYAAKQII-UHFFFAOYSA-N
XLogP-0.38
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate?
The IUPAC name of methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate (CID 135435471) is methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate.
What is the SMILES notation for methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate?
The canonical SMILES for methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate is COC(=O)NN=C(C=NO)C=NO.
What is the InChIKey of methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate?
The InChIKey is POTQIVNYAAKQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O4/c1-13-5(10)9-8-4(2-6-11)3-7-12/h2-3,11-12H,1H3,(H,9,10).
What are the key properties of methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate?
methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate has a molecular weight of 188.14 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1,3-bis(hydroxyimino)propan-2-ylideneamino]carbamate is sourced from PubChem (CID 135435471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).