N-methyl-3-nitro-4-prop-1-ynylbenzamide

C11H10N2O3 — CID 57331532

IUPACN-methyl-3-nitro-4-prop-1-ynylbenzamide
SMILESCC#Cc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O3/c1-3-4-8-5-6-9(11(14)12-2)7-10(8)13(15)16/h5-7H,1-2H3,(H,12,14)
InChIKeyDWEDCXLOQGNOIE-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.33
Rot. Bonds2

About N-methyl-3-nitro-4-prop-1-ynylbenzamide

N-methyl-3-nitro-4-prop-1-ynylbenzamide (PubChem CID 57331532) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is N-methyl-3-nitro-4-prop-1-ynylbenzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-prop-1-ynylbenzamide
PubChem CID57331532
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC NameN-methyl-3-nitro-4-prop-1-ynylbenzamide
SMILESCC#Cc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O3/c1-3-4-8-5-6-9(11(14)12-2)7-10(8)13(15)16/h5-7H,1-2H3,(H,12,14)
InChIKeyDWEDCXLOQGNOIE-UHFFFAOYSA-N
XLogP1.33
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
N-methyl-4-(methylsulfanylmethyl)-3-nitrobenzamide
CID 58667772
4-(bromomethyl)-N-methyl-3-nitrobenzamide;methanamine
CID 158640072
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-4-prop-1-ynylbenzamide
CID 126551972
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide
CID 47370554
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-prop-1-ynylbenzamide?
The IUPAC name of N-methyl-3-nitro-4-prop-1-ynylbenzamide (CID 57331532) is N-methyl-3-nitro-4-prop-1-ynylbenzamide.
What is the SMILES notation for N-methyl-3-nitro-4-prop-1-ynylbenzamide?
The canonical SMILES for N-methyl-3-nitro-4-prop-1-ynylbenzamide is CC#Cc1ccc(C(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-nitro-4-prop-1-ynylbenzamide?
The InChIKey is DWEDCXLOQGNOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-3-4-8-5-6-9(11(14)12-2)7-10(8)13(15)16/h5-7H,1-2H3,(H,12,14).
What are the key properties of N-methyl-3-nitro-4-prop-1-ynylbenzamide?
N-methyl-3-nitro-4-prop-1-ynylbenzamide has a molecular weight of 218.21 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-prop-1-ynylbenzamide is sourced from PubChem (CID 57331532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).