(1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid

C17H13NO3 — CID 99984661

IUPAC(1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
SMILESO=C(O)[C@@H]1C/C(=N\O)c2cccc3c2[C@H]1c1ccccc1-3
InChIInChI=1S/C17H13NO3/c19-17(20)13-8-14(18-21)12-7-3-6-11-9-4-1-2-5-10(9)16(13)15(11)12/h1-7,13,16,21H,8H2,(H,19,20)/b18-14+/t13-,16+/m1/s1
InChIKeyHFPSBKMBZPTHQD-OOLAMXLOSA-N
MW279.29 g/mol
LogP3.08
Rot. Bonds1

About (1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid

(1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid (PubChem CID 99984661) has the molecular formula C17H13NO3 and a molecular weight of 279.29 g/mol. Its IUPAC name is (1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
PubChem CID99984661
Molecular FormulaC17H13NO3
Molecular Weight279.29 g/mol
Exact Mass279.09
IUPAC Name(1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
SMILESO=C(O)[C@@H]1C/C(=N\O)c2cccc3c2[C@H]1c1ccccc1-3
InChIInChI=1S/C17H13NO3/c19-17(20)13-8-14(18-21)12-7-3-6-11-9-4-1-2-5-10(9)16(13)15(11)12/h1-7,13,16,21H,8H2,(H,19,20)/b18-14+/t13-,16+/m1/s1
InChIKeyHFPSBKMBZPTHQD-OOLAMXLOSA-N
XLogP3.08
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,3E,10bS)-3-hydrazinylidene-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
CID 99984654
(1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
CID 97033627
1,2,3,10b-tetrahydrofluoranthene-1-carboxylate
CID 19738613
methyl (1R,3R,10bR)-3-hydroxy-1,2,3,10b-tetrahydrofluoranthene-1-carboxylate
CID 124845890
1,2-dimethyl-2,10b-dihydro-1H-fluoranthen-3-one
CID 59943597
(2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid
CID 11876849
N-(3-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 72727345
1-methyl-9-(1-methyl-9H-fluoren-9-yl)-9H-fluorene
CID 13306900
2,3-dihydro-1H-indene-1,2-dicarboxylic acid
CID 21427203
(2R,3R)-3-methyl-4-methylsulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 144958529
N-[(2R)-2-phenyl-2,3-dihydrothiochromen-4-ylidene]hydroxylamine
CID 6976349
(2R,3S)-1-(9-phenyl-9H-fluoren-1-yl)piperidine-2,3-dicarboxylic acid
CID 18650368

Frequently Asked Questions

What is the IUPAC name of (1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid?
The IUPAC name of (1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid (CID 99984661) is (1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid.
What is the SMILES notation for (1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid?
The canonical SMILES for (1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid is O=C(O)[C@@H]1C/C(=N\O)c2cccc3c2[C@H]1c1ccccc1-3.
What is the InChIKey of (1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid?
The InChIKey is HFPSBKMBZPTHQD-OOLAMXLOSA-N. The full InChI is InChI=1S/C17H13NO3/c19-17(20)13-8-14(18-21)12-7-3-6-11-9-4-1-2-5-10(9)16(13)15(11)12/h1-7,13,16,21H,8H2,(H,19,20)/b18-14+/t13-,16+/m1/s1.
What are the key properties of (1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid?
(1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,10bR)-3-hydroxyimino-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid is sourced from PubChem (CID 99984661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).