[3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid

C17H14N4O4 — CID 174160363

IUPAC[3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(CNc2c([N+](=O)[O-])cnc3ccccc23)c1
InChIInChI=1S/C17H14N4O4/c22-17(23)20-12-5-3-4-11(8-12)9-19-16-13-6-1-2-7-14(13)18-10-15(16)21(24)25/h1-8,10,20H,9H2,(H,18,19)(H,22,23)
InChIKeyGJISSSSJFVDFOC-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.85
Rot. Bonds5

About [3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid

[3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid (PubChem CID 174160363) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is [3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid
PubChem CID174160363
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name[3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(CNc2c([N+](=O)[O-])cnc3ccccc23)c1
InChIInChI=1S/C17H14N4O4/c22-17(23)20-12-5-3-4-11(8-12)9-19-16-13-6-1-2-7-14(13)18-10-15(16)21(24)25/h1-8,10,20H,9H2,(H,18,19)(H,22,23)
InChIKeyGJISSSSJFVDFOC-UHFFFAOYSA-N
XLogP3.85
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.85
H-Bond Donors ≤ 53
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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Related Compounds

4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
N-[[4-(methoxymethoxy)-3-methylphenyl]methyl]-3-nitroquinolin-4-amine
CID 150249163
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
3-[(3-nitroquinolin-4-yl)amino]propanamide
CID 103963977
N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
CID 113465098
tert-butyl N-[3-[[(3-aminoquinolin-4-yl)amino]methyl]phenyl]carbamate
CID 164926469
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
bis[4-(benzylamino)quinolin-3-yl]methanone
CID 154508571
N-[(1-methylpyrazol-3-yl)methyl]-3-nitroquinolin-4-amine
CID 103964134
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572
tert-butyl N-[2-[(3-nitroquinolin-4-yl)amino]ethyl]carbamate;ethane;methoxymethylbenzene
CID 90805824
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid?
The IUPAC name of [3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid (CID 174160363) is [3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid is O=C(O)Nc1cccc(CNc2c([N+](=O)[O-])cnc3ccccc23)c1.
What is the InChIKey of [3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid?
The InChIKey is GJISSSSJFVDFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c22-17(23)20-12-5-3-4-11(8-12)9-19-16-13-6-1-2-7-14(13)18-10-15(16)21(24)25/h1-8,10,20H,9H2,(H,18,19)(H,22,23).
What are the key properties of [3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid?
[3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid has a molecular weight of 338.32 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-nitroquinolin-4-yl)amino]methyl]phenyl]carbamic acid is sourced from PubChem (CID 174160363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).