N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide

C12H9N3O3 — CID 170475737

IUPACN-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(C#CCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O3/c1-9(16)14-11-6-5-10(4-2-3-7-13)8-12(11)15(17)18/h5-6,8H,3H2,1H3,(H,14,16)
InChIKeyJJGUYWVEZJIPEZ-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.82
Rot. Bonds2

About N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide

N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide (PubChem CID 170475737) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide
PubChem CID170475737
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC NameN-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(C#CCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O3/c1-9(16)14-11-6-5-10(4-2-3-7-13)8-12(11)15(17)18/h5-6,8H,3H2,1H3,(H,14,16)
InChIKeyJJGUYWVEZJIPEZ-UHFFFAOYSA-N
XLogP1.82
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.82
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-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane
CID 164905537
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
4-(3-formyl-4-nitrophenyl)but-3-ynenitrile
CID 170475490
N-[2-(3-cyanoprop-1-ynyl)phenyl]acetamide
CID 170475269
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
CID 104903546
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
methyl 3-(4-acetamido-3-nitrophenyl)propanoate
CID 69217638
2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
CID 78965252

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide?
The IUPAC name of N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide (CID 170475737) is N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide.
What is the SMILES notation for N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide?
The canonical SMILES for N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide is CC(=O)Nc1ccc(C#CCC#N)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide?
The InChIKey is JJGUYWVEZJIPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-9(16)14-11-6-5-10(4-2-3-7-13)8-12(11)15(17)18/h5-6,8H,3H2,1H3,(H,14,16).
What are the key properties of N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide?
N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide has a molecular weight of 243.22 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanoprop-1-ynyl)-2-nitrophenyl]acetamide is sourced from PubChem (CID 170475737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).