isocyanic acid;methyl 2,6-diaminohexanoate

C8H17N3O3 — CID 174893945

IUPACisocyanic acid;methyl 2,6-diaminohexanoate
SMILESCOC(=O)C(N)CCCCN.N=C=O
InChIInChI=1S/C7H16N2O2.CHNO/c1-11-7(10)6(9)4-2-3-5-8;2-1-3/h6H,2-5,8-9H2,1H3;2H
InChIKeyHESICJPKWBPGJW-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.48
Rot. Bonds5

About isocyanic acid;methyl 2,6-diaminohexanoate

isocyanic acid;methyl 2,6-diaminohexanoate (PubChem CID 174893945) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is isocyanic acid;methyl 2,6-diaminohexanoate.

Molecular Properties

Compound Nameisocyanic acid;methyl 2,6-diaminohexanoate
PubChem CID174893945
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Nameisocyanic acid;methyl 2,6-diaminohexanoate
SMILESCOC(=O)C(N)CCCCN.N=C=O
InChIInChI=1S/C7H16N2O2.CHNO/c1-11-7(10)6(9)4-2-3-5-8;2-1-3/h6H,2-5,8-9H2,1H3;2H
InChIKeyHESICJPKWBPGJW-UHFFFAOYSA-N
XLogP-0.48
TPSA119.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

isocyanic acid;methyl (2S)-2,6-diaminohexanoate
CID 87836343
methyl 2,6-diaminohexanoate;prop-1-yne
CID 144623204
ethane;methyl 2,5-diaminopentanoate
CID 142442335
acetamido (2S)-2,6-diaminohexanoate
CID 57012610
methyl 2-amino-5-fluoropentanoate
CID 81106108
methyl (2R)-2-amino-6-hydroxyhexanoate
CID 129365766
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
2,5-diaminopentanoic acid;isocyanic acid
CID 88836930
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
ethyl (2R)-2,6-diaminohexanoate
CID 7018921

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methyl 2,6-diaminohexanoate?
The IUPAC name of isocyanic acid;methyl 2,6-diaminohexanoate (CID 174893945) is isocyanic acid;methyl 2,6-diaminohexanoate.
What is the SMILES notation for isocyanic acid;methyl 2,6-diaminohexanoate?
The canonical SMILES for isocyanic acid;methyl 2,6-diaminohexanoate is COC(=O)C(N)CCCCN.N=C=O.
What is the InChIKey of isocyanic acid;methyl 2,6-diaminohexanoate?
The InChIKey is HESICJPKWBPGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2.CHNO/c1-11-7(10)6(9)4-2-3-5-8;2-1-3/h6H,2-5,8-9H2,1H3;2H.
What are the key properties of isocyanic acid;methyl 2,6-diaminohexanoate?
isocyanic acid;methyl 2,6-diaminohexanoate has a molecular weight of 203.24 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methyl 2,6-diaminohexanoate is sourced from PubChem (CID 174893945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).