(2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid

C11H9NO5 — CID 67763549

IUPAC(2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCOc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H9NO5/c13-11(14)5-7-3-4-17-10-2-1-8(12(15)16)6-9(7)10/h1-2,5-6H,3-4H2,(H,13,14)/b7-5+
InChIKeyQOTLNBHHLOIFQM-FNORWQNLSA-N
MW235.19 g/mol
LogP1.85
Rot. Bonds2

About (2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid

(2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid (PubChem CID 67763549) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is (2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid
PubChem CID67763549
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name(2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCOc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H9NO5/c13-11(14)5-7-3-4-17-10-2-1-8(12(15)16)6-9(7)10/h1-2,5-6H,3-4H2,(H,13,14)/b7-5+
InChIKeyQOTLNBHHLOIFQM-FNORWQNLSA-N
XLogP1.85
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid?
The IUPAC name of (2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid (CID 67763549) is (2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid is O=C(O)/C=C1\CCOc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid?
The InChIKey is QOTLNBHHLOIFQM-FNORWQNLSA-N. The full InChI is InChI=1S/C11H9NO5/c13-11(14)5-7-3-4-17-10-2-1-8(12(15)16)6-9(7)10/h1-2,5-6H,3-4H2,(H,13,14)/b7-5+.
What are the key properties of (2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid?
(2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid has a molecular weight of 235.19 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid is sourced from PubChem (CID 67763549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).