methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate

C23H19NO5 — CID 23237959

IUPACmethyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(C[N+](=O)[O-])c2cccc3ccccc23)Cc2ccccc2C1=O
InChIInChI=1S/C23H19NO5/c1-29-22(26)23(13-16-8-3-5-11-18(16)21(23)25)20(14-24(27)28)19-12-6-9-15-7-2-4-10-17(15)19/h2-12,20H,13-14H2,1H3
InChIKeyFSSCOPNYVPFJRR-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.80
Rot. Bonds5

About methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate

methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate (PubChem CID 23237959) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate
PubChem CID23237959
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Namemethyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(C[N+](=O)[O-])c2cccc3ccccc23)Cc2ccccc2C1=O
InChIInChI=1S/C23H19NO5/c1-29-22(26)23(13-16-8-3-5-11-18(16)21(23)25)20(14-24(27)28)19-12-6-9-15-7-2-4-10-17(15)19/h2-12,20H,13-14H2,1H3
InChIKeyFSSCOPNYVPFJRR-UHFFFAOYSA-N
XLogP3.80
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
CID 102391570
chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 139096106
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 102432583
2-(difluoromethyl)-3-oxo-N-propan-2-yl-1H-indene-2-carboxamide
CID 162416140
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
methyl 1-oxo-2-(4-oxopentan-2-yl)-3,4-dihydrophenanthrene-2-carboxylate
CID 5323713
2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline
CID 101471559
methyl 4-[hydroxy(naphthalen-1-yl)methyl]benzoate
CID 46217309
(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
CID 132555484
2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592577
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate (CID 23237959) is methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate is COC(=O)C1(C(C[N+](=O)[O-])c2cccc3ccccc23)Cc2ccccc2C1=O.
What is the InChIKey of methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate?
The InChIKey is FSSCOPNYVPFJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-29-22(26)23(13-16-8-3-5-11-18(16)21(23)25)20(14-24(27)28)19-12-6-9-15-7-2-4-10-17(15)19/h2-12,20H,13-14H2,1H3.
What are the key properties of methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate?
methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-naphthalen-1-yl-2-nitroethyl)-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 23237959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).