N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide

C9H12N4O3 — CID 102119434

IUPACN-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide
SMILESCN(C)c1ccc(N(C)N=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12N4O3/c1-11(2)7-4-5-8(12(3)10-14)9(6-7)13(15)16/h4-6H,1-3H3
InChIKeyXMLIPQBVEXOVFO-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.78
Rot. Bonds4

About N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide

N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide (PubChem CID 102119434) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide
PubChem CID102119434
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC NameN-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide
SMILESCN(C)c1ccc(N(C)N=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H12N4O3/c1-11(2)7-4-5-8(12(3)10-14)9(6-7)13(15)16/h4-6H,1-3H3
InChIKeyXMLIPQBVEXOVFO-UHFFFAOYSA-N
XLogP1.78
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-nitrophenyl)-N-methylnitrous amide
CID 131861820
4-[[4-(dimethylamino)-2-nitrophenyl]disulfanyl]-N,N-dimethyl-3-nitroaniline
CID 158325529
4-chloro-N-(4-chlorophenyl)-N-methyl-2-nitroaniline
CID 67905475
4-[(1,3-dimethyl-1H-benzimidazole-1,3-diium-2-yl)diazenyl]-N,N-dimethyl-3-nitroaniline
CID 155619030
4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline
CID 101413649
[4-(dimethylamino)-3-nitrophenyl]arsonic acid
CID 131862031
4-N-[2-(dimethylamino)ethyl]-4-N-methyl-2-nitro-1-N,1-N-bis(prop-1-en-2-yl)benzene-1,4-diamine
CID 154940011
N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide
CID 122626353
methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate
CID 134129743
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,4-dinitrophenyl]ethenyl]-N,N-dimethylaniline
CID 6178371
(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107688

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide?
The IUPAC name of N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide (CID 102119434) is N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide.
What is the SMILES notation for N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide?
The canonical SMILES for N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide is CN(C)c1ccc(N(C)N=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide?
The InChIKey is XMLIPQBVEXOVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-11(2)7-4-5-8(12(3)10-14)9(6-7)13(15)16/h4-6H,1-3H3.
What are the key properties of N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide?
N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide has a molecular weight of 224.22 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-2-nitrophenyl]-N-methylnitrous amide is sourced from PubChem (CID 102119434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).