2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine

C11H20ClN3O3 — CID 139702693

IUPAC2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
SMILESCCN(CC1COCC1C)C(NC)=C(Cl)[N+](=O)[O-]
InChIInChI=1S/C11H20ClN3O3/c1-4-14(5-9-7-18-6-8(9)2)11(13-3)10(12)15(16)17/h8-9,13H,4-7H2,1-3H3
InChIKeyFGNFSOXNSVQMOA-UHFFFAOYSA-N
MW277.75 g/mol
LogP1.45
Rot. Bonds6

About 2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine

2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine (PubChem CID 139702693) has the molecular formula C11H20ClN3O3 and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
PubChem CID139702693
Molecular FormulaC11H20ClN3O3
Molecular Weight277.75 g/mol
Exact Mass277.12
IUPAC Name2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
SMILESCCN(CC1COCC1C)C(NC)=C(Cl)[N+](=O)[O-]
InChIInChI=1S/C11H20ClN3O3/c1-4-14(5-9-7-18-6-8(9)2)11(13-3)10(12)15(16)17/h8-9,13H,4-7H2,1-3H3
InChIKeyFGNFSOXNSVQMOA-UHFFFAOYSA-N
XLogP1.45
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

2-bromo-1-N,1-N'-dimethyl-1-N'-[(5-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine
CID 139702658
2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane
CID 139703004
N,N-diethyl-4-(methylamino)oxolane-3-carboxamide
CID 66265754
2,2-dibromo-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethanimidamide
CID 139694586
methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate
CID 139702850
(4-methyloxolan-3-yl)methanol
CID 53402099
[(3R,4S)-4-methyloxolan-3-yl]methanol
CID 95165244
2-[fluoro(nitro)methylidene]-1,4-dimethyl-3-[(4-methyloxolan-3-yl)methyl]imidazolidine
CID 139702969
3-ethyl-5-methyloxan-4-ol
CID 59103761
ethane;methane;3-methyl-4-propyloxolane
CID 144611295
cis-(1R,2S)-N,N-diethyl-2-methylcyclopropane-1-carboxamide
CID 121226955
(3S,4R)-3-(2,2-dichloroethyl)-4-methyloxolane
CID 10821315

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine (CID 139702693) is 2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine is CCN(CC1COCC1C)C(NC)=C(Cl)[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
The InChIKey is FGNFSOXNSVQMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O3/c1-4-14(5-9-7-18-6-8(9)2)11(13-3)10(12)15(16)17/h8-9,13H,4-7H2,1-3H3.
What are the key properties of 2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine?
2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine has a molecular weight of 277.75 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N'-ethyl-1-N-methyl-1-N'-[(4-methyloxolan-3-yl)methyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 139702693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).