3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide

C12H12N2O4 — CID 113452700

IUPAC3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H12N2O4/c1-4-7-13(2)12(15)9-5-6-10(14(16)17)11(8-9)18-3/h1,5-6,8H,7H2,2-3H3
InChIKeyGDRIARYVPKIPMU-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.31
Rot. Bonds4

About 3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide

3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide (PubChem CID 113452700) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
PubChem CID113452700
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C12H12N2O4/c1-4-7-13(2)12(15)9-5-6-10(14(16)17)11(8-9)18-3/h1,5-6,8H,7H2,2-3H3
InChIKeyGDRIARYVPKIPMU-UHFFFAOYSA-N
XLogP1.31
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide
CID 104783349
N-hex-5-ynyl-3-methoxy-4-nitrobenzamide
CID 103757993
N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
CID 115621030
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
N-ethyl-3-methoxy-4-nitro-N-prop-2-enylbenzamide
CID 84558856
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 3347194
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010675
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide?
The IUPAC name of 3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide (CID 113452700) is 3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide is C#CCN(C)C(=O)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide?
The InChIKey is GDRIARYVPKIPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-4-7-13(2)12(15)9-5-6-10(14(16)17)11(8-9)18-3/h1,5-6,8H,7H2,2-3H3.
What are the key properties of 3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide?
3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide has a molecular weight of 248.24 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 113452700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).