3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol

C12H12BrN3O3 — CID 66619878

IUPAC3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1cnc2cc(Br)ccc2c1NCCCO
InChIInChI=1S/C12H12BrN3O3/c13-8-2-3-9-10(6-8)15-7-11(16(18)19)12(9)14-4-1-5-17/h2-3,6-7,17H,1,4-5H2,(H,14,15)
InChIKeyPVPHQKMJJKRCKM-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.70
Rot. Bonds5

About 3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol

3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol (PubChem CID 66619878) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol
PubChem CID66619878
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol
SMILESO=[N+]([O-])c1cnc2cc(Br)ccc2c1NCCCO
InChIInChI=1S/C12H12BrN3O3/c13-8-2-3-9-10(6-8)15-7-11(16(18)19)12(9)14-4-1-5-17/h2-3,6-7,17H,1,4-5H2,(H,14,15)
InChIKeyPVPHQKMJJKRCKM-UHFFFAOYSA-N
XLogP2.70
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(7-bromo-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-yl]carbamic acid
CID 68818638
7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine
CID 173202822
N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664666
ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate
CID 67513823
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996
2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid
CID 122060772
2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
CID 43621517
3-[(3-nitroquinolin-4-yl)amino]propanamide
CID 103963977
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
CID 113465098
6-bromo-4-(bromomethyl)-3-nitroquinoline
CID 138454031

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol (CID 66619878) is 3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol is O=[N+]([O-])c1cnc2cc(Br)ccc2c1NCCCO.
What is the InChIKey of 3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol?
The InChIKey is PVPHQKMJJKRCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c13-8-2-3-9-10(6-8)15-7-11(16(18)19)12(9)14-4-1-5-17/h2-3,6-7,17H,1,4-5H2,(H,14,15).
What are the key properties of 3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol?
3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol has a molecular weight of 326.15 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 66619878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).