N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

C9H16Cl2N5O4P — CID 58463732

IUPACN-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESCn1c(COP(N)(=O)N(CCCl)CCCl)cnc1[N+](=O)[O-]
InChIInChI=1S/C9H16Cl2N5O4P/c1-14-8(6-13-9(14)16(17)18)7-20-21(12,19)15(4-2-10)5-3-11/h6H,2-5,7H2,1H3,(H2,12,19)
InChIKeyYEYPQGJRLZZECK-UHFFFAOYSA-N
MW360.14 g/mol
LogP1.69
Rot. Bonds9

About N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 58463732) has the molecular formula C9H16Cl2N5O4P and a molecular weight of 360.14 g/mol. Its IUPAC name is N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound NameN-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID58463732
Molecular FormulaC9H16Cl2N5O4P
Molecular Weight360.14 g/mol
Exact Mass359.03
IUPAC NameN-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESCn1c(COP(N)(=O)N(CCCl)CCCl)cnc1[N+](=O)[O-]
InChIInChI=1S/C9H16Cl2N5O4P/c1-14-8(6-13-9(14)16(17)18)7-20-21(12,19)15(4-2-10)5-3-11/h6H,2-5,7H2,1H3,(H2,12,19)
InChIKeyYEYPQGJRLZZECK-UHFFFAOYSA-N
XLogP1.69
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.14
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

cyclopropane;5-(methoxymethyl)-1-methyl-2-nitroimidazole;1-methylaziridine
CID 145219668
5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
CID 129031728
dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol
CID 162678903
(3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate
CID 58463611
N-[azanyl(phenylmethoxy)(15N)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 10041181
N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane
CID 123333736
5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole
CID 147867083
3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole
CID 165113642
(3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate
CID 58463739
5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole
CID 122606363
methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate
CID 89385630
(2R,3S,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[[(benzylamino)-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]oxymethyl]thiolane-3,4-diol
CID 167638149

Frequently Asked Questions

What is the IUPAC name of N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The IUPAC name of N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (CID 58463732) is N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is Cn1c(COP(N)(=O)N(CCCl)CCCl)cnc1[N+](=O)[O-].
What is the InChIKey of N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is YEYPQGJRLZZECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2N5O4P/c1-14-8(6-13-9(14)16(17)18)7-20-21(12,19)15(4-2-10)5-3-11/h6H,2-5,7H2,1H3,(H2,12,19).
What are the key properties of N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine has a molecular weight of 360.14 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 58463732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).