(6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate

C10H11N3O5 — CID 90908740

IUPAC(6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate
SMILESNC(=O)OC1Cc2ncc([N+](=O)[O-])cc2CC1O
InChIInChI=1S/C10H11N3O5/c11-10(15)18-9-3-7-5(2-8(9)14)1-6(4-12-7)13(16)17/h1,4,8-9,14H,2-3H2,(H2,11,15)
InChIKeyWJMHICSVTLXTBV-UHFFFAOYSA-N
MW253.21 g/mol
LogP-0.09
Rot. Bonds2

About (6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate

(6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate (PubChem CID 90908740) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is (6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate.

Molecular Properties

Compound Name(6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate
PubChem CID90908740
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name(6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate
SMILESNC(=O)OC1Cc2ncc([N+](=O)[O-])cc2CC1O
InChIInChI=1S/C10H11N3O5/c11-10(15)18-9-3-7-5(2-8(9)14)1-6(4-12-7)13(16)17/h1,4,8-9,14H,2-3H2,(H2,11,15)
InChIKeyWJMHICSVTLXTBV-UHFFFAOYSA-N
XLogP-0.09
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-methyl-3-nitro-5,6,7,8-tetrahydroquinoline
CID 15462861
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226
(6R,9R)-6-methyl-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 143877101
3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 14297064
2-[(3-cyano-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83203409
2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]-N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]benzamide
CID 97261431
N-[(6S)-3-nitro-5,6,7,8-tetrahydroquinolin-6-yl]-3-propan-2-ylthiophene-2-carboxamide
CID 97342276
1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidine-3,4-diol
CID 106673378
2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83205044
2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carboxamide
CID 106825881
[(2R)-1-cyclopropylpyrrolidin-2-yl]-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 100703517
2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 90644828

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate?
The IUPAC name of (6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate (CID 90908740) is (6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate.
What is the SMILES notation for (6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate?
The canonical SMILES for (6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate is NC(=O)OC1Cc2ncc([N+](=O)[O-])cc2CC1O.
What is the InChIKey of (6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate?
The InChIKey is WJMHICSVTLXTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5/c11-10(15)18-9-3-7-5(2-8(9)14)1-6(4-12-7)13(16)17/h1,4,8-9,14H,2-3H2,(H2,11,15).
What are the key properties of (6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate?
(6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate has a molecular weight of 253.21 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-3-nitro-5,6,7,8-tetrahydroquinolin-7-yl) carbamate is sourced from PubChem (CID 90908740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).