4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide

C11H11N3O3 — CID 170473664

IUPAC4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
SMILESCc1cc(C#CCC(N)=O)cc([N+](=O)[O-])c1N
InChIInChI=1S/C11H11N3O3/c1-7-5-8(3-2-4-10(12)15)6-9(11(7)13)14(16)17/h5-6H,4,13H2,1H3,(H2,12,15)
InChIKeyNYRMSKXAMXXDSZ-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.71
Rot. Bonds2

About 4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide

4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide (PubChem CID 170473664) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
PubChem CID170473664
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
SMILESCc1cc(C#CCC(N)=O)cc([N+](=O)[O-])c1N
InChIInChI=1S/C11H11N3O3/c1-7-5-8(3-2-4-10(12)15)6-9(11(7)13)14(16)17/h5-6H,4,13H2,1H3,(H2,12,15)
InChIKeyNYRMSKXAMXXDSZ-UHFFFAOYSA-N
XLogP0.71
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol
CID 169485471
4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473649
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
4-(4-cyano-3-nitrophenyl)but-3-ynamide
CID 170473663
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
4-(4-formyl-3-nitrophenyl)but-3-ynamide
CID 170473737
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
4-(5-bromo-2-methylphenyl)but-3-ynamide
CID 170474091
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide?
The IUPAC name of 4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide (CID 170473664) is 4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide.
What is the SMILES notation for 4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide?
The canonical SMILES for 4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide is Cc1cc(C#CCC(N)=O)cc([N+](=O)[O-])c1N.
What is the InChIKey of 4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide?
The InChIKey is NYRMSKXAMXXDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-7-5-8(3-2-4-10(12)15)6-9(11(7)13)14(16)17/h5-6H,4,13H2,1H3,(H2,12,15).
What are the key properties of 4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide?
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide has a molecular weight of 233.23 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide is sourced from PubChem (CID 170473664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).