3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide

C12H13N3O4 — CID 175265315

IUPAC3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide
SMILESC=CCc1c(C(N)=O)cc([N+](=O)[O-])cc1C(=O)NC
InChIInChI=1S/C12H13N3O4/c1-3-4-8-9(11(13)16)5-7(15(18)19)6-10(8)12(17)14-2/h3,5-6H,1,4H2,2H3,(H2,13,16)(H,14,17)
InChIKeyRFZAYJXIPDNDGT-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.78
Rot. Bonds5

About 3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide

3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide (PubChem CID 175265315) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide
PubChem CID175265315
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide
SMILESC=CCc1c(C(N)=O)cc([N+](=O)[O-])cc1C(=O)NC
InChIInChI=1S/C12H13N3O4/c1-3-4-8-9(11(13)16)5-7(15(18)19)6-10(8)12(17)14-2/h3,5-6H,1,4H2,2H3,(H2,13,16)(H,14,17)
InChIKeyRFZAYJXIPDNDGT-UHFFFAOYSA-N
XLogP0.78
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
2-(methylcarbamoyl)-4-nitrophenolate
CID 7072316
3-amino-2-methyl-5-nitrobenzamide
CID 19141
2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide
CID 175326898
2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
CID 102039467
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
N-methyl-3-nitronaphthalene-1-carboxamide
CID 54231146
3-carbamoyl-2-methyl-5-nitrobenzoic acid
CID 66586686
2,4-bis(2,3-dihydroxypropyl)-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
CID 175759057
3-formyl-2-methoxy-5-nitrobenzamide
CID 171022744
2-cyano-3-methyl-5-nitrobenzamide
CID 171028348
3-formyl-2-iodo-5-nitrobenzamide
CID 171016570

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide (CID 175265315) is 3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide is C=CCc1c(C(N)=O)cc([N+](=O)[O-])cc1C(=O)NC.
What is the InChIKey of 3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide?
The InChIKey is RFZAYJXIPDNDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-3-4-8-9(11(13)16)5-7(15(18)19)6-10(8)12(17)14-2/h3,5-6H,1,4H2,2H3,(H2,13,16)(H,14,17).
What are the key properties of 3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide?
3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide has a molecular weight of 263.25 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-5-nitro-2-prop-2-enylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 175265315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).