1-N-methyl-3-nitrobenzene-1,2-dicarboxamide

C9H9N3O4 — CID 156773626

IUPAC1-N-methyl-3-nitrobenzene-1,2-dicarboxamide
SMILESCNC(=O)c1cccc([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C9H9N3O4/c1-11-9(14)5-3-2-4-6(12(15)16)7(5)8(10)13/h2-4H,1H3,(H2,10,13)(H,11,14)
InChIKeyUPEZJEYBEFCXIN-UHFFFAOYSA-N
MW223.19 g/mol
LogP0.05
Rot. Bonds3

About 1-N-methyl-3-nitrobenzene-1,2-dicarboxamide

1-N-methyl-3-nitrobenzene-1,2-dicarboxamide (PubChem CID 156773626) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 1-N-methyl-3-nitrobenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-methyl-3-nitrobenzene-1,2-dicarboxamide
PubChem CID156773626
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name1-N-methyl-3-nitrobenzene-1,2-dicarboxamide
SMILESCNC(=O)c1cccc([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C9H9N3O4/c1-11-9(14)5-3-2-4-6(12(15)16)7(5)8(10)13/h2-4H,1H3,(H2,10,13)(H,11,14)
InChIKeyUPEZJEYBEFCXIN-UHFFFAOYSA-N
XLogP0.05
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

azanium 2-carbamoyl-3-nitrobenzoate
CID 22626949
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
2-nitro-6-phenylbenzamide
CID 139649407
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
[(2-nitrobenzoyl)amino]urea
CID 61061190
2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
CID 175759057
CID 70569621
CID 70569621
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-nitrobenzene-1,2-dicarboxamide?
The IUPAC name of 1-N-methyl-3-nitrobenzene-1,2-dicarboxamide (CID 156773626) is 1-N-methyl-3-nitrobenzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-methyl-3-nitrobenzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-methyl-3-nitrobenzene-1,2-dicarboxamide is CNC(=O)c1cccc([N+](=O)[O-])c1C(N)=O.
What is the InChIKey of 1-N-methyl-3-nitrobenzene-1,2-dicarboxamide?
The InChIKey is UPEZJEYBEFCXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-11-9(14)5-3-2-4-6(12(15)16)7(5)8(10)13/h2-4H,1H3,(H2,10,13)(H,11,14).
What are the key properties of 1-N-methyl-3-nitrobenzene-1,2-dicarboxamide?
1-N-methyl-3-nitrobenzene-1,2-dicarboxamide has a molecular weight of 223.19 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-nitrobenzene-1,2-dicarboxamide is sourced from PubChem (CID 156773626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).