1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride

C10H18Cl2N4O3 — CID 14621569

IUPAC1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
SMILESCC(C)(CCl)NCC(O)Cn1ccnc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H17ClN4O3.ClH/c1-10(2,7-11)13-5-8(16)6-14-4-3-12-9(14)15(17)18;/h3-4,8,13,16H,5-7H2,1-2H3;1H
InChIKeyFVICJIDTJHPBKL-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.18
Rot. Bonds7

About 1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride

1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride (PubChem CID 14621569) has the molecular formula C10H18Cl2N4O3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
PubChem CID14621569
Molecular FormulaC10H18Cl2N4O3
Molecular Weight313.19 g/mol
Exact Mass312.08
IUPAC Name1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
SMILESCC(C)(CCl)NCC(O)Cn1ccnc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H17ClN4O3.ClH/c1-10(2,7-11)13-5-8(16)6-14-4-3-12-9(14)15(17)18;/h3-4,8,13,16H,5-7H2,1-2H3;1H
InChIKeyFVICJIDTJHPBKL-UHFFFAOYSA-N
XLogP1.18
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.18
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride (CID 14621569) is 1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride is CC(C)(CCl)NCC(O)Cn1ccnc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride?
The InChIKey is FVICJIDTJHPBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4O3.ClH/c1-10(2,7-11)13-5-8(16)6-14-4-3-12-9(14)15(17)18;/h3-4,8,13,16H,5-7H2,1-2H3;1H.
What are the key properties of 1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride?
1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride has a molecular weight of 313.19 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 14621569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).