N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline

C18H15N5O6 — CID 5234949

IUPACN,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline
SMILESCc1ccc([N+](=O)[O-])c2ccc(-c3cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C18H15N5O6/c1-10-4-7-14(21(24)25)12-5-6-13(19-17(10)12)11-8-15(22(26)27)18(20(2)3)16(9-11)23(28)29/h4-9H,1-3H3
InChIKeySPFOJHRQYLFUMN-UHFFFAOYSA-N
MW397.35 g/mol
LogP4.00
Rot. Bonds5

About N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline

N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline (PubChem CID 5234949) has the molecular formula C18H15N5O6 and a molecular weight of 397.35 g/mol. Its IUPAC name is N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline
PubChem CID5234949
Molecular FormulaC18H15N5O6
Molecular Weight397.35 g/mol
Exact Mass397.10
IUPAC NameN,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline
SMILESCc1ccc([N+](=O)[O-])c2ccc(-c3cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C18H15N5O6/c1-10-4-7-14(21(24)25)12-5-6-13(19-17(10)12)11-8-15(22(26)27)18(20(2)3)16(9-11)23(28)29/h4-9H,1-3H3
InChIKeySPFOJHRQYLFUMN-UHFFFAOYSA-N
XLogP4.00
TPSA145.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N,N-dimethyl-2,4-dinitronaphthalen-1-amine
CID 71346683
2,4,8-trimethyl-7-nitroquinoline
CID 71342477
2-methyl-5-nitroquinolin-8-amine
CID 114289442
3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline
CID 20563849
1-(4-methyl-3-nitrophenyl)isoquinoline
CID 122399289
N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
CID 21137771
2-ethyl-6-(4-methyl-3-nitrophenyl)pyridine-3-carboxylic acid
CID 116532972
2,6-bis(3,4-dichlorophenyl)-3-nitropyridine
CID 133087521
2-chloro-3-nitro-6-pyridin-3-ylpyridine
CID 20550319
5,6-dichloro-2-methyl-8-nitroquinoline
CID 138490128
2,4-dimethyl-8,9-dinitrobenzo[h]quinoline
CID 21159480
3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide
CID 113366463

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline?
The IUPAC name of N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline (CID 5234949) is N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline.
What is the SMILES notation for N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline?
The canonical SMILES for N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline is Cc1ccc([N+](=O)[O-])c2ccc(-c3cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c3)nc12.
What is the InChIKey of N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline?
The InChIKey is SPFOJHRQYLFUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O6/c1-10-4-7-14(21(24)25)12-5-6-13(19-17(10)12)11-8-15(22(26)27)18(20(2)3)16(9-11)23(28)29/h4-9H,1-3H3.
What are the key properties of N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline?
N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline has a molecular weight of 397.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline is sourced from PubChem (CID 5234949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).