(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide

C18H16N2O4 — CID 110903478

IUPAC(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NC1c2ccccc2CC1O
InChIInChI=1S/C18H16N2O4/c21-16-11-13-6-1-3-7-14(13)18(16)19-17(22)10-9-12-5-2-4-8-15(12)20(23)24/h1-10,16,18,21H,11H2,(H,19,22)/b10-9+
InChIKeyIBRHCPFWCZOATR-MDZDMXLPSA-N
MW324.34 g/mol
LogP2.38
Rot. Bonds4

About (E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide

(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 110903478) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID110903478
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NC1c2ccccc2CC1O
InChIInChI=1S/C18H16N2O4/c21-16-11-13-6-1-3-7-14(13)18(16)19-17(22)10-9-12-5-2-4-8-15(12)20(23)24/h1-10,16,18,21H,11H2,(H,19,22)/b10-9+
InChIKeyIBRHCPFWCZOATR-MDZDMXLPSA-N
XLogP2.38
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
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

(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylprop-2-enamide
CID 103816948
(E)-N-(4-hydroxycyclohexyl)-3-(2-nitrophenyl)prop-2-enamide
CID 43389284
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide
CID 4100443
3-(2-nitrophenyl)-N-(6-oxopiperidin-3-yl)prop-2-enamide
CID 76944811
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 110903601
(E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103860697
(E)-3-(5-bromothiophen-2-yl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]prop-2-enamide
CID 103816759
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(5-hydroxy-3-pyridinyl)prop-2-enamide
CID 110017588
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 110903627

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide (CID 110903478) is (E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])NC1c2ccccc2CC1O.
What is the InChIKey of (E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is IBRHCPFWCZOATR-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-16-11-13-6-1-3-7-14(13)18(16)19-17(22)10-9-12-5-2-4-8-15(12)20(23)24/h1-10,16,18,21H,11H2,(H,19,22)/b10-9+.
What are the key properties of (E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 324.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 110903478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).