(2-nitrophenyl) pent-4-ynoate

C11H9NO4 — CID 137365147

IUPAC(2-nitrophenyl) pent-4-ynoate
SMILESC#CCCC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h1,4-7H,3,8H2
InChIKeyVFPGWCNLEOWAMY-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.91
Rot. Bonds4

About (2-nitrophenyl) pent-4-ynoate

(2-nitrophenyl) pent-4-ynoate (PubChem CID 137365147) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is (2-nitrophenyl) pent-4-ynoate.

Molecular Properties

Compound Name(2-nitrophenyl) pent-4-ynoate
PubChem CID137365147
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name(2-nitrophenyl) pent-4-ynoate
SMILESC#CCCC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H9NO4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h1,4-7H,3,8H2
InChIKeyVFPGWCNLEOWAMY-UHFFFAOYSA-N
XLogP1.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl) hexadecanoate
CID 4072416
2-pent-4-ynoyloxybenzoic acid
CID 102103657
5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate
CID 91711376
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
(2-nitrophenyl) 2,2-diphenylacetate
CID 3339760
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
ethoxy (2-nitrophenyl) carbonate
CID 88781671
(2-nitrophenyl) N-propan-2-ylcarbamate
CID 11241573
(2-nitrophenyl) 2-morpholin-4-ylacetate
CID 164900000
(2-methyl-3-nitrophenyl) 3-phenylpropanoate
CID 570503
(2-fluorophenyl) 2-(2-nitrophenoxy)acetate
CID 7900804
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) pent-4-ynoate?
The IUPAC name of (2-nitrophenyl) pent-4-ynoate (CID 137365147) is (2-nitrophenyl) pent-4-ynoate.
What is the SMILES notation for (2-nitrophenyl) pent-4-ynoate?
The canonical SMILES for (2-nitrophenyl) pent-4-ynoate is C#CCCC(=O)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) pent-4-ynoate?
The InChIKey is VFPGWCNLEOWAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h1,4-7H,3,8H2.
What are the key properties of (2-nitrophenyl) pent-4-ynoate?
(2-nitrophenyl) pent-4-ynoate has a molecular weight of 219.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) pent-4-ynoate is sourced from PubChem (CID 137365147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).