1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole

C14H20N4O4 — CID 177416909

IUPAC1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole
SMILESC/C(=C/c1ncc([N+](=O)[O-])n1C)CC1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H20N4O4/c1-11(8-12-15-10-13(16(12)2)17(19)20)9-14(18(21)22)6-4-3-5-7-14/h8,10H,3-7,9H2,1-2H3/b11-8-
InChIKeyGNQWZJMIHLOTSN-FLIBITNWSA-N
MW308.34 g/mol
LogP3.10
Rot. Bonds5

About 1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole

1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole (PubChem CID 177416909) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole.

Molecular Properties

Compound Name1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole
PubChem CID177416909
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole
SMILESC/C(=C/c1ncc([N+](=O)[O-])n1C)CC1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H20N4O4/c1-11(8-12-15-10-13(16(12)2)17(19)20)9-14(18(21)22)6-4-3-5-7-14/h8,10H,3-7,9H2,1-2H3/b11-8-
InChIKeyGNQWZJMIHLOTSN-FLIBITNWSA-N
XLogP3.10
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole?
The IUPAC name of 1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole (CID 177416909) is 1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole.
What is the SMILES notation for 1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole?
The canonical SMILES for 1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole is C/C(=C/c1ncc([N+](=O)[O-])n1C)CC1([N+](=O)[O-])CCCCC1.
What is the InChIKey of 1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole?
The InChIKey is GNQWZJMIHLOTSN-FLIBITNWSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-11(8-12-15-10-13(16(12)2)17(19)20)9-14(18(21)22)6-4-3-5-7-14/h8,10H,3-7,9H2,1-2H3/b11-8-.
What are the key properties of 1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole?
1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole has a molecular weight of 308.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole is sourced from PubChem (CID 177416909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).