2-methoxy-5-nitro-N-prop-2-ynylbenzamide

C11H10N2O4 — CID 18110111

IUPAC2-methoxy-5-nitro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C11H10N2O4/c1-3-6-12-11(14)9-7-8(13(15)16)4-5-10(9)17-2/h1,4-5,7H,6H2,2H3,(H,12,14)
InChIKeyFDFLYXXQJWIEQR-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.97
Rot. Bonds4

About 2-methoxy-5-nitro-N-prop-2-ynylbenzamide

2-methoxy-5-nitro-N-prop-2-ynylbenzamide (PubChem CID 18110111) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-prop-2-ynylbenzamide
PubChem CID18110111
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-methoxy-5-nitro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C11H10N2O4/c1-3-6-12-11(14)9-7-8(13(15)16)4-5-10(9)17-2/h1,4-5,7H,6H2,2H3,(H,12,14)
InChIKeyFDFLYXXQJWIEQR-UHFFFAOYSA-N
XLogP0.97
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
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

N-(2-chloroprop-2-enyl)-2-methoxy-5-nitrobenzamide
CID 113238601
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
2-methoxy-N-[(2-methoxyphenyl)methyl]-5-nitrobenzamide
CID 9270256
N-[(2-chlorophenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 9209754
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide
CID 104857202
N-(2-hydroxypentyl)-2-methoxy-5-nitrobenzamide
CID 115700529
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-prop-2-ynylbenzamide?
The IUPAC name of 2-methoxy-5-nitro-N-prop-2-ynylbenzamide (CID 18110111) is 2-methoxy-5-nitro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-methoxy-5-nitro-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 2-methoxy-5-nitro-N-prop-2-ynylbenzamide?
The InChIKey is FDFLYXXQJWIEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-3-6-12-11(14)9-7-8(13(15)16)4-5-10(9)17-2/h1,4-5,7H,6H2,2H3,(H,12,14).
What are the key properties of 2-methoxy-5-nitro-N-prop-2-ynylbenzamide?
2-methoxy-5-nitro-N-prop-2-ynylbenzamide has a molecular weight of 234.21 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 18110111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).