N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide

C11H13N3O3 — CID 3474586

IUPACN-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide
SMILESCC1CC(NC=O)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C11H13N3O3/c1-7-4-11(12-6-15)9-5-8(14(16)17)2-3-10(9)13-7/h2-3,5-7,11,13H,4H2,1H3,(H,12,15)
InChIKeyMOEVCWDTRBJQSP-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.59
Rot. Bonds3

About N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide

N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide (PubChem CID 3474586) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide.

Molecular Properties

Compound NameN-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide
PubChem CID3474586
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC NameN-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide
SMILESCC1CC(NC=O)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C11H13N3O3/c1-7-4-11(12-6-15)9-5-8(14(16)17)2-3-10(9)13-7/h2-3,5-7,11,13H,4H2,1H3,(H,12,15)
InChIKeyMOEVCWDTRBJQSP-UHFFFAOYSA-N
XLogP1.59
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-methyl-6-nitro-1,2,3,4-tetrahydroquinoline
CID 18367059
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
N-(cyclopropylmethyl)-5-nitro-2,3-dihydro-1H-indol-3-amine;dihydrochloride
CID 76853856
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 7060373
N-[(2R,4S)-6-bromo-2-propyl-1,2,3,4-tetrahydroquinolin-4-yl]formamide
CID 88862534
2-cyclopentyl-4-nitroaniline
CID 68656772
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
N-[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]formamide
CID 118871730
2-cyclopropyl-4-nitrophenol
CID 58858109
actinium;2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]ethanol
CID 23518760
(1S,2R,10R,11R,12S)-5-nitro-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126000768

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide?
The IUPAC name of N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide (CID 3474586) is N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide.
What is the SMILES notation for N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide?
The canonical SMILES for N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide is CC1CC(NC=O)c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide?
The InChIKey is MOEVCWDTRBJQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7-4-11(12-6-15)9-5-8(14(16)17)2-3-10(9)13-7/h2-3,5-7,11,13H,4H2,1H3,(H,12,15).
What are the key properties of N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide?
N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide has a molecular weight of 235.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide is sourced from PubChem (CID 3474586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).