bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride

C11H18Cl3N3O2 — CID 11809691

IUPACbis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride
SMILESCn1ccc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C11H18Cl2N3O2.ClH/c1-14-6-3-10(11(14)15(17)18)9-16(2,7-4-12)8-5-13;/h3,6H,4-5,7-9H2,1-2H3;1H/q+1;/p-1
InChIKeyNQWZCDXGVYVGED-UHFFFAOYSA-M
MW330.64 g/mol
LogP-0.64
Rot. Bonds7

About bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride

bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride (PubChem CID 11809691) has the molecular formula C11H18Cl3N3O2 and a molecular weight of 330.64 g/mol. Its IUPAC name is bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride.

Molecular Properties

Compound Namebis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride
PubChem CID11809691
Molecular FormulaC11H18Cl3N3O2
Molecular Weight330.64 g/mol
Exact Mass329.05
IUPAC Namebis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride
SMILESCn1ccc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C11H18Cl2N3O2.ClH/c1-14-6-3-10(11(14)15(17)18)9-16(2,7-4-12)8-5-13;/h3,6H,4-5,7-9H2,1-2H3;1H/q+1;/p-1
InChIKeyNQWZCDXGVYVGED-UHFFFAOYSA-M
XLogP-0.64
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.64
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium
CID 11823747
bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride
CID 10758094
bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium
CID 10545154
2-(chloromethyl)-1-methyl-5-nitropyrrole
CID 10866837
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
trimethyl-[[3-nitro-1-[2-[4-nitro-5-[(trimethylazaniumyl)methyl]imidazol-1-yl]ethyl]pyrrol-2-yl]methyl]azanium
CID 71607696
2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium
CID 160766463
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
2-(chloromethyl)-1-[2-(4-nitrophenyl)ethyl]imidazole
CID 62223074
3-(chloromethyl)-4-nitro-1H-indole
CID 130049366
1-(2-amino-3-methyl-6-nitrophenyl)-2-chloroethanone
CID 171024047
ethane;1-methyl-4-nitroindole
CID 143310904

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride?
The IUPAC name of bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride (CID 11809691) is bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride.
What is the SMILES notation for bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride?
The canonical SMILES for bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride is Cn1ccc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-].[Cl-].
What is the InChIKey of bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride?
The InChIKey is NQWZCDXGVYVGED-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18Cl2N3O2.ClH/c1-14-6-3-10(11(14)15(17)18)9-16(2,7-4-12)8-5-13;/h3,6H,4-5,7-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride?
bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride has a molecular weight of 330.64 g/mol, XLogP of -0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride is sourced from PubChem (CID 11809691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).