benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate

C15H18N4O6 — CID 171856062

IUPACbenzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate
SMILESCc1nc(C(O)C(O)CNC(=O)OCc2ccccc2)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C15H18N4O6/c1-9-17-12(14(18-9)19(23)24)13(21)11(20)7-16-15(22)25-8-10-5-3-2-4-6-10/h2-6,11,13,20-21H,7-8H2,1H3,(H,16,22)(H,17,18)
InChIKeyMUWFVFXTSCDWDD-UHFFFAOYSA-N
MW350.33 g/mol
LogP0.95
Rot. Bonds7

About benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate

benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate (PubChem CID 171856062) has the molecular formula C15H18N4O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate
PubChem CID171856062
Molecular FormulaC15H18N4O6
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Namebenzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate
SMILESCc1nc(C(O)C(O)CNC(=O)OCc2ccccc2)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C15H18N4O6/c1-9-17-12(14(18-9)19(23)24)13(21)11(20)7-16-15(22)25-8-10-5-3-2-4-6-10/h2-6,11,13,20-21H,7-8H2,1H3,(H,16,22)(H,17,18)
InChIKeyMUWFVFXTSCDWDD-UHFFFAOYSA-N
XLogP0.95
TPSA150.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate 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

benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171856292
benzyl N-[3-(3-amino-6-methoxy-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855925
benzyl N-[3-(3-amino-4-methyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855595
benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
CID 171855314
benzyl N-[3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856314
benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
CID 171856879
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417
2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid
CID 171856017
benzyl N-[3-(3-cyano-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855591
benzyl N-[2,3-dihydroxy-3-(5-methyl-1-propylpyrazol-4-yl)propyl]carbamate
CID 171857292
benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856826

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate (CID 171856062) is benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate is Cc1nc(C(O)C(O)CNC(=O)OCc2ccccc2)c([N+](=O)[O-])[nH]1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate?
The InChIKey is MUWFVFXTSCDWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6/c1-9-17-12(14(18-9)19(23)24)13(21)11(20)7-16-15(22)25-8-10-5-3-2-4-6-10/h2-6,11,13,20-21H,7-8H2,1H3,(H,16,22)(H,17,18).
What are the key properties of benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate has a molecular weight of 350.33 g/mol, XLogP of 0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-(2-methyl-5-nitro-1H-imidazol-4-yl)propyl]carbamate is sourced from PubChem (CID 171856062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).