1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid

C16H11ClO2 — CID 139617766

IUPAC1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid
SMILESO=C(O)C1=Cc2cc3ccccc3cc2C2CC12Cl
InChIInChI=1S/C16H11ClO2/c17-16-8-14(16)12-6-10-4-2-1-3-9(10)5-11(12)7-13(16)15(18)19/h1-7,14H,8H2,(H,18,19)
InChIKeyWQDKOJUIXXGNFQ-UHFFFAOYSA-N
MW270.71 g/mol
LogP3.79
Rot. Bonds1

About 1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid

1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid (PubChem CID 139617766) has the molecular formula C16H11ClO2 and a molecular weight of 270.71 g/mol. Its IUPAC name is 1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid.

Molecular Properties

Compound Name1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid
PubChem CID139617766
Molecular FormulaC16H11ClO2
Molecular Weight270.71 g/mol
Exact Mass270.04
IUPAC Name1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid
SMILESO=C(O)C1=Cc2cc3ccccc3cc2C2CC12Cl
InChIInChI=1S/C16H11ClO2/c17-16-8-14(16)12-6-10-4-2-1-3-9(10)5-11(12)7-13(16)15(18)19/h1-7,14H,8H2,(H,18,19)
InChIKeyWQDKOJUIXXGNFQ-UHFFFAOYSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

naphthalene-2-carboxylic acid
CID 175967775
hexacene-2-carboxylic acid
CID 87430666
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
anthracene;carbamic acid
CID 175829051
(1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene
CID 135059450
undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene
CID 58625358
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
1-chloro-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 152624369
7,7-dimethyl-8,9-dihydrobenzo[7]annulene-6-carboxylic acid
CID 22620474
2-ethyl-4aH-benzo[b]fluorene
CID 18538172
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171

Frequently Asked Questions

What is the IUPAC name of 1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid?
The IUPAC name of 1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid (CID 139617766) is 1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid.
What is the SMILES notation for 1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid?
The canonical SMILES for 1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid is O=C(O)C1=Cc2cc3ccccc3cc2C2CC12Cl.
What is the InChIKey of 1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid?
The InChIKey is WQDKOJUIXXGNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO2/c17-16-8-14(16)12-6-10-4-2-1-3-9(10)5-11(12)7-13(16)15(18)19/h1-7,14H,8H2,(H,18,19).
What are the key properties of 1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid?
1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid has a molecular weight of 270.71 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid is sourced from PubChem (CID 139617766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).