methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate

C17H23N3O4 — CID 134147820

IUPACmethyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate
SMILESCCN(CC)CCN1CC(C(=O)OC)=Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H23N3O4/c1-4-18(5-2)8-9-19-12-14(17(21)24-3)10-13-11-15(20(22)23)6-7-16(13)19/h6-7,10-11H,4-5,8-9,12H2,1-3H3
InChIKeyATORCCJPQJFNRI-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.31
Rot. Bonds7

About methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate

methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate (PubChem CID 134147820) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate
PubChem CID134147820
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namemethyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate
SMILESCCN(CC)CCN1CC(C(=O)OC)=Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H23N3O4/c1-4-18(5-2)8-9-19-12-14(17(21)24-3)10-13-11-15(20(22)23)6-7-16(13)19/h6-7,10-11H,4-5,8-9,12H2,1-3H3
InChIKeyATORCCJPQJFNRI-UHFFFAOYSA-N
XLogP2.31
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
CID 59144090
1-methyl-6-nitro-2H-quinolin-3-ol
CID 175932717
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
ethane;methyl 3-nitrobenzoate
CID 166455377
1-(6-nitro-2H-thiochromen-3-yl)ethanone
CID 15055304
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
N,N-diethyl-2-(3-methyl-6-nitrocarbazol-9-yl)ethanamine
CID 58544932
methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060589
4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one
CID 18675419
methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate
CID 62025827

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate?
The IUPAC name of methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate (CID 134147820) is methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate?
The canonical SMILES for methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate is CCN(CC)CCN1CC(C(=O)OC)=Cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate?
The InChIKey is ATORCCJPQJFNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-4-18(5-2)8-9-19-12-14(17(21)24-3)10-13-11-15(20(22)23)6-7-16(13)19/h6-7,10-11H,4-5,8-9,12H2,1-3H3.
What are the key properties of methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate?
methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(diethylamino)ethyl]-6-nitro-2H-quinoline-3-carboxylate is sourced from PubChem (CID 134147820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).