(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'}

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Related Compounds

2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid
CID 70360379
(NE)-N-(6-nitro-2,3-dihydrochromen-4-ylidene)hydroxylamine
CID 88795265
(2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 82086109
tert-butyl 2-[[(3E)-1-imino-3-(6-nitro-2,3-dihydrochromen-4-ylidene)propan-2-ylidene]amino]acetate
CID 123202960
(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 163590905
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid
CID 82046102
11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;11,25-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789
6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 59397335
8-nitro-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazole
CID 90767360

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).