1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid

C14H4ClN3O9 — CID 57209242

IUPAC1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c2c(c1Cl)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C14H4ClN3O9/c15-12-6(14(20)21)3-8(18(26)27)10-9-5(13(19)11(10)12)1-4(16(22)23)2-7(9)17(24)25/h1-3H,(H,20,21)
InChIKeyIAKYTMULLJPARE-UHFFFAOYSA-N
MW393.65 g/mol
LogP2.97
Rot. Bonds4

About 1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid

1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid (PubChem CID 57209242) has the molecular formula C14H4ClN3O9 and a molecular weight of 393.65 g/mol. Its IUPAC name is 1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid.

Molecular Properties

Compound Name1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid
PubChem CID57209242
Molecular FormulaC14H4ClN3O9
Molecular Weight393.65 g/mol
Exact Mass392.96
IUPAC Name1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c2c(c1Cl)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C14H4ClN3O9/c15-12-6(14(20)21)3-8(18(26)27)10-9-5(13(19)11(10)12)1-4(16(22)23)2-7(9)17(24)25/h1-3H,(H,20,21)
InChIKeyIAKYTMULLJPARE-UHFFFAOYSA-N
XLogP2.97
TPSA183.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.65
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate
CID 88625118
2,5,7-trinitro-9-oxo-N-phenylfluorene-4-carboxamide
CID 2775590
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
4-(morpholine-4-carbonyl)-2,5,7-trinitrofluoren-9-one
CID 2775587
N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
CID 2775574
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
1,3,7-trinitrofluoren-9-one
CID 3117442
2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 158805147
2,4,6-trinitrobenzoic acid
CID 8518
3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid
CID 130310552
3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
CID 171021188

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid?
The IUPAC name of 1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid (CID 57209242) is 1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid.
What is the SMILES notation for 1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid?
The canonical SMILES for 1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])c2c(c1Cl)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2.
What is the InChIKey of 1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid?
The InChIKey is IAKYTMULLJPARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4ClN3O9/c15-12-6(14(20)21)3-8(18(26)27)10-9-5(13(19)11(10)12)1-4(16(22)23)2-7(9)17(24)25/h1-3H,(H,20,21).
What are the key properties of 1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid?
1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid has a molecular weight of 393.65 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid is sourced from PubChem (CID 57209242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).