(2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid

C17H12ClNO7 — CID 157056550

IUPAC(2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid
SMILESC[C@H](Cl)C(=O)O.O=C(O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C14H7NO5.C3H5ClO2/c16-13-9-2-1-3-10(14(17)18)12(9)8-5-4-7(15(19)20)6-11(8)13;1-2(4)3(5)6/h1-6H,(H,17,18);2H,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyAAVBJYDRZKCYQE-WNQIDUERSA-N
MW377.74 g/mol
LogP3.20
Rot. Bonds3

About (2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid

(2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid (PubChem CID 157056550) has the molecular formula C17H12ClNO7 and a molecular weight of 377.74 g/mol. Its IUPAC name is (2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid
PubChem CID157056550
Molecular FormulaC17H12ClNO7
Molecular Weight377.74 g/mol
Exact Mass377.03
IUPAC Name(2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid
SMILESC[C@H](Cl)C(=O)O.O=C(O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O
InChIInChI=1S/C14H7NO5.C3H5ClO2/c16-13-9-2-1-3-10(14(17)18)12(9)8-5-4-7(15(19)20)6-11(8)13;1-2(4)3(5)6/h1-6H,(H,17,18);2H,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyAAVBJYDRZKCYQE-WNQIDUERSA-N
XLogP3.20
TPSA134.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.74
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

5-hydroxy-2-nitrofluoren-9-one
CID 5324263
6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid
CID 160919327
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
7-bromo-9-oxofluorene-4-carboxylic acid
CID 68686419
methyl 2-methyl-7-nitro-9-oxofluorene-4-carboxylate
CID 20683573
(5-nitro-1-propan-2-ylindazol-3-yl) 9-oxofluorene-4-carboxylate
CID 110169826
2,3-dichloro-6-nitronaphthalene-1,4-dione
CID 12883018
2-methoxyethyl 2,7-dinitro-9-oxofluorene-4-carboxylate
CID 2802144
2-(3-chloro-2-methoxyphenyl)-5-nitrobenzoic acid
CID 23433489
2,7-dinitrofluoren-9-one;pentanoic acid
CID 174419743
9-oxofluorene-4-carbonyl chloride
CID 610142
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid?
The IUPAC name of (2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid (CID 157056550) is (2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid.
What is the SMILES notation for (2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid?
The canonical SMILES for (2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid is C[C@H](Cl)C(=O)O.O=C(O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O.
What is the InChIKey of (2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid?
The InChIKey is AAVBJYDRZKCYQE-WNQIDUERSA-N. The full InChI is InChI=1S/C14H7NO5.C3H5ClO2/c16-13-9-2-1-3-10(14(17)18)12(9)8-5-4-7(15(19)20)6-11(8)13;1-2(4)3(5)6/h1-6H,(H,17,18);2H,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid?
(2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid has a molecular weight of 377.74 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid is sourced from PubChem (CID 157056550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).