N,N-dimethyl-2,4-dinitronaphthalen-1-amine

C12H11N3O4 — CID 71346683

IUPACN,N-dimethyl-2,4-dinitronaphthalen-1-amine
SMILESCN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C12H11N3O4/c1-13(2)12-9-6-4-3-5-8(9)10(14(16)17)7-11(12)15(18)19/h3-7H,1-2H3
InChIKeyRHMRIRCVYOVJRE-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.72
Rot. Bonds3

About N,N-dimethyl-2,4-dinitronaphthalen-1-amine

N,N-dimethyl-2,4-dinitronaphthalen-1-amine (PubChem CID 71346683) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is N,N-dimethyl-2,4-dinitronaphthalen-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2,4-dinitronaphthalen-1-amine
PubChem CID71346683
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC NameN,N-dimethyl-2,4-dinitronaphthalen-1-amine
SMILESCN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C12H11N3O4/c1-13(2)12-9-6-4-3-5-8(9)10(14(16)17)7-11(12)15(18)19/h3-7H,1-2H3
InChIKeyRHMRIRCVYOVJRE-UHFFFAOYSA-N
XLogP2.72
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
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

2,4-dinitronaphthalene-1-thiol
CID 163754778
1-bromo-2-methyl-4-nitronaphthalene
CID 121218286
N,N-dimethyl-4-(4-nitroquinolin-2-yl)aniline
CID 58362715
1-(2,4-dinitronaphthalen-1-yl)propan-2-one
CID 15546460
1,2-dichloro-4-nitronaphthalene
CID 154116604
4-nitronaphthalene-1,2-diol
CID 54339442
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
chrysene;6-nitrochrysene
CID 161186476
1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone
CID 121011643
2-(2,4-dinitronaphthalen-1-yl)propanedioic acid
CID 18761404
methane;6-nitrochrysene
CID 87770303
6-methoxy-N,N-dimethyl-8-nitroquinolin-5-amine
CID 619014

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2,4-dinitronaphthalen-1-amine?
The IUPAC name of N,N-dimethyl-2,4-dinitronaphthalen-1-amine (CID 71346683) is N,N-dimethyl-2,4-dinitronaphthalen-1-amine.
What is the SMILES notation for N,N-dimethyl-2,4-dinitronaphthalen-1-amine?
The canonical SMILES for N,N-dimethyl-2,4-dinitronaphthalen-1-amine is CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of N,N-dimethyl-2,4-dinitronaphthalen-1-amine?
The InChIKey is RHMRIRCVYOVJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-13(2)12-9-6-4-3-5-8(9)10(14(16)17)7-11(12)15(18)19/h3-7H,1-2H3.
What are the key properties of N,N-dimethyl-2,4-dinitronaphthalen-1-amine?
N,N-dimethyl-2,4-dinitronaphthalen-1-amine has a molecular weight of 261.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2,4-dinitronaphthalen-1-amine is sourced from PubChem (CID 71346683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).