[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate

C18H16ClN3O4 — CID 150952066

IUPAC[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CC(CCl)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C18H16ClN3O4/c1-12-20-10-17(22(24)25)21(12)11-16(9-19)26-18(23)15-7-6-13-4-2-3-5-14(13)8-15/h2-8,10,16H,9,11H2,1H3
InChIKeyLKHRKXNELKYZLB-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.72
Rot. Bonds6

About [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate

[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate (PubChem CID 150952066) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate
PubChem CID150952066
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CC(CCl)OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C18H16ClN3O4/c1-12-20-10-17(22(24)25)21(12)11-16(9-19)26-18(23)15-7-6-13-4-2-3-5-14(13)8-15/h2-8,10,16H,9,11H2,1H3
InChIKeyLKHRKXNELKYZLB-UHFFFAOYSA-N
XLogP3.72
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.72
H-Bond Donors ≤ 50
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-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate?
The IUPAC name of [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate (CID 150952066) is [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate?
The canonical SMILES for [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate is Cc1ncc([N+](=O)[O-])n1CC(CCl)OC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate?
The InChIKey is LKHRKXNELKYZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-12-20-10-17(22(24)25)21(12)11-16(9-19)26-18(23)15-7-6-13-4-2-3-5-14(13)8-15/h2-8,10,16H,9,11H2,1H3.
What are the key properties of [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate?
[1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate has a molecular weight of 373.80 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 150952066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).