N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine

C12H22N4O4 — CID 173363129

IUPACN,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine
SMILESO=[N+]([O-])C=CCNCCCCCCNCC=C[N+](=O)[O-]
InChIInChI=1S/C12H22N4O4/c17-15(18)11-5-9-13-7-3-1-2-4-8-14-10-6-12-16(19)20/h5-6,11-14H,1-4,7-10H2
InChIKeyQCBJSEKEPLLFAC-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.31
Rot. Bonds13

About N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine

N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine (PubChem CID 173363129) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine
PubChem CID173363129
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC NameN,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine
SMILESO=[N+]([O-])C=CCNCCCCCCNCC=C[N+](=O)[O-]
InChIInChI=1S/C12H22N4O4/c17-15(18)11-5-9-13-7-3-1-2-4-8-14-10-6-12-16(19)20/h5-6,11-14H,1-4,7-10H2
InChIKeyQCBJSEKEPLLFAC-UHFFFAOYSA-N
XLogP1.31
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-dinitropenta-1,4-diene
CID 174846180
(E)-1-nitropentadec-1-ene
CID 14753110
(E)-1-nitroundec-1-ene
CID 139252684
N,N'-bis(prop-2-enyl)decane-1,10-diamine
CID 118539136
N-(2-nitroethenyl)pentan-1-amine
CID 173120681
N-ethyl-N'-[4-[4-[4-[[(E)-4-[4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]butylamino]but-2-enyl]amino]butylamino]butylamino]butyl]butane-1,4-diamine
CID 6476700
15-(3-carboxyprop-2-enylamino)pentadecanoic acid
CID 174048267
7-(prop-2-enylamino)heptan-1-ol
CID 87378145
3-methoxy-1-nitroprop-1-ene
CID 174742846
2-(decylamino)acetaldehyde
CID 87184304
N-ethyl-N'-[4-[[(Z)-4-[4-(ethylamino)butylamino]but-2-enyl]amino]butyl]butane-1,4-diamine;pentahydrochloride
CID 52944190
5-(prop-2-enylamino)pentan-1-ol
CID 62228256

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine (CID 173363129) is N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine is O=[N+]([O-])C=CCNCCCCCCNCC=C[N+](=O)[O-].
What is the InChIKey of N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine?
The InChIKey is QCBJSEKEPLLFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4/c17-15(18)11-5-9-13-7-3-1-2-4-8-14-10-6-12-16(19)20/h5-6,11-14H,1-4,7-10H2.
What are the key properties of N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine?
N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine has a molecular weight of 286.33 g/mol, XLogP of 1.31, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine is sourced from PubChem (CID 173363129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).