(E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal

C16H11IN2O5 — CID 102005479

IUPAC(E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal
SMILESO=C/C=C/c1cc([N+](=O)[O-])ccc1Cc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C16H11IN2O5/c17-16-10-15(19(23)24)6-4-13(16)8-12-3-5-14(18(21)22)9-11(12)2-1-7-20/h1-7,9-10H,8H2/b2-1+
InChIKeyQUSJEVHTIJDOSP-OWOJBTEDSA-N
MW438.18 g/mol
LogP3.91
Rot. Bonds6

About (E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal

(E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal (PubChem CID 102005479) has the molecular formula C16H11IN2O5 and a molecular weight of 438.18 g/mol. Its IUPAC name is (E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal
PubChem CID102005479
Molecular FormulaC16H11IN2O5
Molecular Weight438.18 g/mol
Exact Mass437.97
IUPAC Name(E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal
SMILESO=C/C=C/c1cc([N+](=O)[O-])ccc1Cc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C16H11IN2O5/c17-16-10-15(19(23)24)6-4-13(16)8-12-3-5-14(18(21)22)9-11(12)2-1-7-20/h1-7,9-10H,8H2/b2-1+
InChIKeyQUSJEVHTIJDOSP-OWOJBTEDSA-N
XLogP3.91
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.18
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
CID 66093104
5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride
CID 139094465
1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene
CID 90223907
1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66094339
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
1-(2-iodo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66093309
2-(2-iodo-4-nitrophenyl)-1-phenylethanamine
CID 66092891
(2-iodo-5-nitrophenyl)methanol
CID 118269742
tert-butyl-[(2-iodo-4-nitrophenyl)methoxy]-dimethylsilane
CID 162768339
N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine
CID 66094131

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal?
The IUPAC name of (E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal (CID 102005479) is (E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal?
The canonical SMILES for (E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal is O=C/C=C/c1cc([N+](=O)[O-])ccc1Cc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of (E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal?
The InChIKey is QUSJEVHTIJDOSP-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H11IN2O5/c17-16-10-15(19(23)24)6-4-13(16)8-12-3-5-14(18(21)22)9-11(12)2-1-7-20/h1-7,9-10H,8H2/b2-1+.
What are the key properties of (E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal?
(E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal has a molecular weight of 438.18 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal is sourced from PubChem (CID 102005479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).