4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol

C16H18BrN3O3 — CID 118101725

IUPAC4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H18BrN3O3/c1-16(21)6-4-11(5-7-16)19-15-12-8-10(17)2-3-13(12)18-9-14(15)20(22)23/h2-3,8-9,11,21H,4-7H2,1H3,(H,18,19)
InChIKeyFTEQTVUZVCGVMK-UHFFFAOYSA-N
MW380.24 g/mol
LogP4.01
Rot. Bonds3

About 4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol

4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol (PubChem CID 118101725) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol
PubChem CID118101725
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H18BrN3O3/c1-16(21)6-4-11(5-7-16)19-15-12-8-10(17)2-3-13(12)18-9-14(15)20(22)23/h2-3,8-9,11,21H,4-7H2,1H3,(H,18,19)
InChIKeyFTEQTVUZVCGVMK-UHFFFAOYSA-N
XLogP4.01
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol (CID 118101725) is 4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.
What is the InChIKey of 4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol?
The InChIKey is FTEQTVUZVCGVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-16(21)6-4-11(5-7-16)19-15-12-8-10(17)2-3-13(12)18-9-14(15)20(22)23/h2-3,8-9,11,21H,4-7H2,1H3,(H,18,19).
What are the key properties of 4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol?
4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol has a molecular weight of 380.24 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 118101725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).