(6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate

C9H16N2O3 — CID 174513579

IUPAC(6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate
SMILES[H]/N=C/C(=O)C(C)CC(C)(C)OC(N)=O
InChIInChI=1S/C9H16N2O3/c1-6(7(12)5-10)4-9(2,3)14-8(11)13/h5-6,10H,4H2,1-3H3,(H2,11,13)/b10-5+
InChIKeyQNEBNFMSCONZTR-BJMVGYQFSA-N
MW200.24 g/mol
LogP1.11
Rot. Bonds5

About (6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate

(6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate (PubChem CID 174513579) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate.

Molecular Properties

Compound Name(6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate
PubChem CID174513579
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate
SMILES[H]/N=C/C(=O)C(C)CC(C)(C)OC(N)=O
InChIInChI=1S/C9H16N2O3/c1-6(7(12)5-10)4-9(2,3)14-8(11)13/h5-6,10H,4H2,1-3H3,(H2,11,13)/b10-5+
InChIKeyQNEBNFMSCONZTR-BJMVGYQFSA-N
XLogP1.11
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(4S)-4-acetyl-2,5-dimethylhexan-2-yl] carbamate
CID 155600204
3-amino-1-iminobutan-2-one
CID 174343794
[(4S)-4-methanimidoyl-2,3-dimethylhexan-2-yl] carbamate
CID 174590998
[(4R)-4-methanimidoyl-2,3-dimethylhexan-2-yl] carbamate;hydrochloride
CID 174605763
[(5S)-5-amino-2-methylhexan-2-yl] carbamate
CID 174841923
[(5S)-5-hydroxy-2-methylhexan-2-yl] carbamate
CID 121226929
(4-amino-4-imino-2,3-dimethylbutan-2-yl) carbamate
CID 174596017
(2-carbamoyloxy-3-methylbutan-2-yl) carbamate
CID 54113594
2,3-dimethylbutan-2-yl carbamate
CID 20975410
(4-cyclopentyl-6-diazo-2-methyl-5-oxohexan-2-yl) carbamate
CID 174752008
(5-amino-5-cyclopropyl-2-methylpentan-2-yl) carbamate
CID 174597226
2,5-dimethylheptan-2-yl carbamate
CID 123535810

Frequently Asked Questions

What is the IUPAC name of (6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate?
The IUPAC name of (6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate (CID 174513579) is (6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate.
What is the SMILES notation for (6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate?
The canonical SMILES for (6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate is [H]/N=C/C(=O)C(C)CC(C)(C)OC(N)=O.
What is the InChIKey of (6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate?
The InChIKey is QNEBNFMSCONZTR-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-6(7(12)5-10)4-9(2,3)14-8(11)13/h5-6,10H,4H2,1-3H3,(H2,11,13)/b10-5+.
What are the key properties of (6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate?
(6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate has a molecular weight of 200.24 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-imino-2,4-dimethyl-5-oxohexan-2-yl) carbamate is sourced from PubChem (CID 174513579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).