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

C10H9N3O3 — CID 170473416

IUPAC4-(4-amino-3-nitrophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O3/c11-8-5-4-7(2-1-3-10(12)14)6-9(8)13(15)16/h4-6H,3,11H2,(H2,12,14)
InChIKeyQWTCXOPAKXORQR-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.40
Rot. Bonds2

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

4-(4-amino-3-nitrophenyl)but-3-ynamide (PubChem CID 170473416) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-(4-amino-3-nitrophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(4-amino-3-nitrophenyl)but-3-ynamide
PubChem CID170473416
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name4-(4-amino-3-nitrophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O3/c11-8-5-4-7(2-1-3-10(12)14)6-9(8)13(15)16/h4-6H,3,11H2,(H2,12,14)
InChIKeyQWTCXOPAKXORQR-UHFFFAOYSA-N
XLogP0.40
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.40
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

ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
4-(4-cyano-3-nitrophenyl)but-3-ynamide
CID 170473663
4-(4-formyl-3-nitrophenyl)but-3-ynamide
CID 170473737
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473649
4-(4-amino-3-bromophenyl)but-3-ynamide
CID 170474119
4-(4-amino-3-ethylphenyl)but-3-ynamide
CID 170473064
4-[4-amino-3-(trifluoromethyl)phenyl]but-3-ynamide
CID 170473673
4-amino-3-nitrobenzonitrile
CID 595901
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-nitrophenyl)but-3-ynamide?
The IUPAC name of 4-(4-amino-3-nitrophenyl)but-3-ynamide (CID 170473416) is 4-(4-amino-3-nitrophenyl)but-3-ynamide.
What is the SMILES notation for 4-(4-amino-3-nitrophenyl)but-3-ynamide?
The canonical SMILES for 4-(4-amino-3-nitrophenyl)but-3-ynamide is NC(=O)CC#Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-amino-3-nitrophenyl)but-3-ynamide?
The InChIKey is QWTCXOPAKXORQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c11-8-5-4-7(2-1-3-10(12)14)6-9(8)13(15)16/h4-6H,3,11H2,(H2,12,14).
What are the key properties of 4-(4-amino-3-nitrophenyl)but-3-ynamide?
4-(4-amino-3-nitrophenyl)but-3-ynamide has a molecular weight of 219.20 g/mol, XLogP of 0.40, 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-nitrophenyl)but-3-ynamide is sourced from PubChem (CID 170473416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).