2,6-diaminohexanoic acid;1,3-dichloropropan-2-one

C9H18Cl2N2O3 — CID 22498839

IUPAC2,6-diaminohexanoic acid;1,3-dichloropropan-2-one
SMILESNCCCCC(N)C(=O)O.O=C(CCl)CCl
InChIInChI=1S/C6H14N2O2.C3H4Cl2O/c7-4-2-1-3-5(8)6(9)10;4-1-3(6)2-5/h5H,1-4,7-8H2,(H,9,10);1-2H2
InChIKeyLJYLRKNWRURZMH-UHFFFAOYSA-N
MW273.16 g/mol
LogP0.56
Rot. Bonds7

About 2,6-diaminohexanoic acid;1,3-dichloropropan-2-one

2,6-diaminohexanoic acid;1,3-dichloropropan-2-one (PubChem CID 22498839) has the molecular formula C9H18Cl2N2O3 and a molecular weight of 273.16 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;1,3-dichloropropan-2-one.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;1,3-dichloropropan-2-one
PubChem CID22498839
Molecular FormulaC9H18Cl2N2O3
Molecular Weight273.16 g/mol
Exact Mass272.07
IUPAC Name2,6-diaminohexanoic acid;1,3-dichloropropan-2-one
SMILESNCCCCC(N)C(=O)O.O=C(CCl)CCl
InChIInChI=1S/C6H14N2O2.C3H4Cl2O/c7-4-2-1-3-5(8)6(9)10;4-1-3(6)2-5/h5H,1-4,7-8H2,(H,9,10);1-2H2
InChIKeyLJYLRKNWRURZMH-UHFFFAOYSA-N
XLogP0.56
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-diaminohexanoic acid;1,3-dichloropropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;1,3-dichloropropan-2-one?
The IUPAC name of 2,6-diaminohexanoic acid;1,3-dichloropropan-2-one (CID 22498839) is 2,6-diaminohexanoic acid;1,3-dichloropropan-2-one.
What is the SMILES notation for 2,6-diaminohexanoic acid;1,3-dichloropropan-2-one?
The canonical SMILES for 2,6-diaminohexanoic acid;1,3-dichloropropan-2-one is NCCCCC(N)C(=O)O.O=C(CCl)CCl.
What is the InChIKey of 2,6-diaminohexanoic acid;1,3-dichloropropan-2-one?
The InChIKey is LJYLRKNWRURZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C3H4Cl2O/c7-4-2-1-3-5(8)6(9)10;4-1-3(6)2-5/h5H,1-4,7-8H2,(H,9,10);1-2H2.
What are the key properties of 2,6-diaminohexanoic acid;1,3-dichloropropan-2-one?
2,6-diaminohexanoic acid;1,3-dichloropropan-2-one has a molecular weight of 273.16 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;1,3-dichloropropan-2-one is sourced from PubChem (CID 22498839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).