2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate

C14H15Cl3N6O4 — CID 7000432

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate (PubChem CID 7000432) has the molecular formula C14H15Cl3N6O4 and a molecular weight of 437.67 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate
• PubChem CID: 7000432
• Molecular Formula: C14H15Cl3N6O4
• Molecular Weight: 437.67 g/mol
• Exact Mass: 436.02
• IUPAC Name: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](Nc1ccccn1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H15Cl3N6O4/c1-9-19-8-11(23(25)26)22(9)6-7-27-13(24)21-12(14(15,16)17)20-10-4-2-3-5-18-10/h2-5,8,12H,6-7H2,1H3,(H,18,20)(H,21,24)/t12-/m0/s1
• InChIKey: RNAQFUZWUHGIFW-LBPRGKRZSA-N
• XLogP: 3.03
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.67
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate?

The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate (CID 7000432) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate.

What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate?

The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](Nc1ccccn1)C(Cl)(Cl)Cl.

What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate?

The InChIKey is RNAQFUZWUHGIFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15Cl3N6O4/c1-9-19-8-11(23(25)26)22(9)6-7-27-13(24)21-12(14(15,16)17)20-10-4-2-3-5-18-10/h2-5,8,12H,6-7H2,1H3,(H,18,20)(H,21,24)/t12-/m0/s1.

What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate?

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate has a molecular weight of 437.67 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]carbamate is sourced from PubChem (CID 7000432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).